1. 1 Chemical and Physical, Health and Safety, Regulatory, Properties on STN

2. 2 not document-based Files Main Files ( not document-based Files)  BEILSTEIN  CHEMLIST  CHEMSAFE  DIPPR  DETHERM  GMELIN  HSDB  MRCK  MSDS-OHS  MSDS-CCOHS  RTECS  REGISTRY  TRCTHERMO

3. 3 not document-based Files Main Files ( not document-based Files)  ALFRAC  ASMDATA  COPPERDATA  MDF  PLASPEC

4. 4 =equal to -within a range >greater than <less than >= greater or equal to <=less or equal to Numerical Operators General Aspects

5. 5 Queries for numerical search Value => S 100/BP (=> S 100=BP) Range => S BP>100 => S 100-110/BP Boiling Point: Value | Press. |Ref. (BP) | (.P) | (Cel) | (Torr) | ============+============+==== 100 | 1 | 1 Boiling Point: Value | Press. |Ref. (BP) | (.P) | (Cel) | (Torr) | ============+============+==== 126 | 0.2 | 1 Boiling Point: Value | Press. |Ref. (BP) | (.P) | (Cel) | (Torr) | ============+============+==== 105 | 7.5e-05 | 1 General Aspects

6. 6 => help directory => help sfields => help dfields => help format => help properties => help set units => help sunits => help dunits => help qrd Usefull Helps General Aspects

7. 7 Field Availability: FA search field /FA search field: - All property names and search codes indexed

8. 8 Units Systems available in the Numeric Files:  SI  MKS  CGS  STN  FPS  ENG Change unit(s) with: SET UNIT General Aspects

9. 9 Physical Properties in Registry

10. 10 Properties in Registry => e property data/fa E1 1196 PR/FA E2 1196 PREFERRED REGISTRY NUMBER/FA 19195306 --> PROPERTY DATA/FA E3 19195306 --> PROPERTY DATA/FA E4 25233068 REF.CA/FA E5 461964 REF.CAD/FA E6 1448140 REF.CAOLD/FA E7 25310514 REF.CAPLUS/FA E8 51553 REFRACTIVE INDEX/FA E9 76112 RELATED POLYMERS/FA E10 398756 REPLACED REGISTRY NUMBER/FA E11 51553 RI/FA E12 17466768 RING SYSTEM DATA/FA

11. 11 Properties in Registry  Calculated data  Experimental data

12. 12 Properties in Registry Calculated data Values for the calculated physical properties in the REGISTRY file were determined using CAS connection tables and software developed by Advanced Chemistry Development, Inc.

13. 13 Calculated data  pKa for the most acidic and most basic centers in the molecule  Number of Hydrogen Donors / Acceptors  Number of Rotatable Bonds  Molecular Weight  Molar Solubility in water at various pHs  logP/logD (water-octanol partition coefficients) Properties in Registry

14. 14 Properties in Registry Calculated data  Bioconcentration factor  Boiling point  Enthalpy of Vaporization  Flash point  Organic Carbon Adsorption Coefficient (Koc)  Vapor pressure

15. 15 * Bioconcentration Factor - provides an indication of how readily a substance accumulates in organisms, living in an environment polluted by that substance (applies primarily, but is not limited to, aquatic environments) * Boiling Point - provides an indication of the temperature at which a compound goes from the liquid to gaseous state * Enthalpy of Vaporization - provides an indication of the volatilization characteristics of a compound and is useful in remediation studies involving organic compounds * Flash Point - provides an indication of the temperature at which a substance ignites and is useful in predicting explosive atmospheres in chemical manufacturing and processing applications * Organic Carbon Adsorption Coefficient (Koc) - provides an indication of how readily a substance accumulates in the organic component of soils and other particulate matter vs. migrating with the aqueous environment surrounding soil particles and is especially important in remediation and bioavailability studies * Vapor pressure - provides an indication of a compound's tendency to evaporate Properties in Registry

16. 16 Properties in Registry Calculated data Property Search Example Units ---------- ----------------- ------- Freely Rotatable Bonds S 2-5/FRB --- Hydrogen Donors S HD<=5 --- Hydrogen Acceptors S 1-3/HAC --- LogD S 2.21/LOGD --- LogP S LOGP<=3 --- Molar Solubility S SLB.MOL>=1 MOL/L Molecular Weight S MW<200 --- pKa S PKA<=-0.62 ---

17. 17 Properties in Registry Lipinski The Lipinski, calculated properties, are the important characteristics for successful drug candidates.  <=5 Hydrogen-bond donors  <=10 Hydrogen-bond acceptors  <=500 Molecular weight  <=5 Calculated logP

18. 18 Properties in Registry Experimental data The source of experimental property data in the REGISTRY file is the SPRESI database produced by ZIC/VINITI and offered by Infochem. The data added to the REGISTRY file are from the journal and patent literature in the time period 1975-.

19. 19 Properties in Registry Experimental data Definitions: Boiling Point - the temperature at which.... Density - mass per unit volume of.... Melting Point - the temperature at which.... Some melting point temperatures may be flagged... Polymorph - indicates the melting point... Sublm - indicates the temperature.... Decomp - indicates the temperature.... Optical Rotatory Power - the degree of rotation.... Refractive Index - the ratio of the....

20. 20 Properties in Registry Experimental data

21. 21 Substance table with properties: StructureCAS Registry Number CAS Index Name Molecular Formula Calculated Properties Experimental Properties

22. 22 Use (P)-operator to combine property values with property conditions (P)-operator Strategies for searching property information

23. 23 Strategies for searching property information Basic strategies search a property directly 173/BP Advanced strategies offer search precision Property note (PNT), Property source (PSO), Property type (PTYP) Uncertainty range (UR)

24. 24 Strategies for searching property information => mw>=100 and bp>=200 and mp<=100 TERM 'MW>=100' EXCEEDED TRUNCATION LIMITS - SEARCH ENDED => bp>=200 and mp =100 TERM 'MW>=100' EXCEEDED TRUNCATION LIMITS - SEARCH ENDED => bp>=200 and mp<=100 13749762 BP>=200 K 190968 MP<=100 C L4 170009 BP>=200 K AND MP<=100 C

25. 25 Strategies for searching property information => l4 and mw>=100 TERM 'MW>=100' EXCEEDED TRUNCATION LIMITS - SEARCH ENDED => l4 not mw<=100 14364 MW<=100 L5 169668 L4 NOT MW<=100

26. 26 UNITS in Registry => help unit The following are the default search units for the property search fields in the REGISTRY File: Property Search Field Default Unit ---------- ------------- ------------ Bioconcentration Factor /BCF none Bioconcentration Factor pH /BCF.PH none Boiling Point /BP deg C Boiling Point Pressure /BP.P deg C Density /DEN g/cm**3 Density Pressure /DEN.P Torr Density Temperature /DEN.T deg C Electric Conductance /ECON Siemens Electric Conductance Temperature /ECON.T deg C Electric Conductivity /ECND S/cm Electric Conductivity Temperature /ECND.T deg C Electric Resistance /ERES ohm Electric Resistance Temperature /ERES.T deg C Electric Resistivity /EREST ohm*cm...................................

27. 27 UNITS in Registry => help set unit The unit systems available are: SI, MKS, CGS, STN (commonly used metric units), FPS, and ENG (commonly used U.S. Engineering units). The default units for numeric fields in a file are the units in which the file was loaded. You may change the unit for a numeric field by entering "SET UNIT" at an arrow prompt (=>). You will be prompted for the field codes and units that you want to change. The equal sign (=) is required and unit designations may have no intervening spaces. Examples: => SET UNIT ENTER FIELD CODES AND UNITS OR (END):BP=K => SET UNIT ENTER FIELD CODES AND UNITS OR (END):BP=F DEN=LB/FT**3 => SET UNIT BP=F DEN=LB/FT**3 => set unit all=cgs SET COMMAND COMPLETED => set unit all=stn SET COMMAND COMPLETED

28. 28 Properties in Registry Search Question: Find the boiling point for sec-butylbenzene.

29. 29 Properties in Registry

30. 30 Properties in Registry

31. 31 Properties in Registry => fil reg => 741-745/ld50 L1 37 741 KG/KG - 745 KG/KG /LD50 => l1(p)mouse/ld50.orgn 1223 MOUSE/LD50.ORGN L2 24 L1(P)MOUSE/LD50.ORGN => d hit L2 ANSWER 1 OF 24 REGISTRY COPYRIGHT 2005 ACS on STN CODE| VALUE | CONDITION | TYPE | NOTE ====+=============+===========+============+======= LD50|>0.0015 kg/kg|Orgn: mouse|Experimental|(1) CAS | |Rte: oral | |

32. 32 Properties in Registry => set unit ld50=mg/kg SET COMMAND COMPLETED => 741-745/ld50 L3 23 741 MG/KG - 745 MG/KG /LD50 => l3(p)mouse/ld50.orgn 1223 MOUSE/LD50.ORGN L4 11 L3(P)MOUSE/LD50.ORGN => d hit L4 ANSWER 1 OF 11 REGISTRY COPYRIGHT 2005 ACS on STN CODE| VALUE | CONDITION | TYPE | NOTE ====+==========+===========+============+======= LD50|>300 mg/kg|Orgn: mouse|Experimental|(1) CAS | |Rte: oral | |

33. 33 Properties in Registry => l4(p)exact/pnt 387289 EXACT/PNT L5 1 L3(P)EXACT/PNT => d hit CODE| VALUE | CONDITION | TYPE | NOTE ====+==========+====================+============+========== LD50|>700 mg/kg|Orgn: mouse |Experimental|(1) CAS | |Rte: intraperitoneal| | (1)Ghate, Manjunath; European Journal of Medicinal Chemistry 2005 V40(9) P882-887 CAPLUS

34. 34 Properties in Registry => 100/mp L6 366 100 K /MP => 100 c/mp L7 11756 100 C/MP => l7(p)exact/pnt 387289 EXACT/PNT L8 1395 L7(P)EXACT/PNT => d hit L8 ANSWER 1 OF 1395 REGISTRY COPYRIGHT 2005 ACS on STN CODE| VALUE | CONDITION | TYPE | NOTE ====+=======+=============+============+======= MP |373.2 K|Solv: ethanol|Experimental|(1) CAS

35. 35 Properties in Registry => set unit mp=c SET COMMAND COMPLETED => d hit L8 ANSWER 1 OF 1395 REGISTRY COPYRIGHT 2005 ACS on STN CODE| VALUE | CONDITION | TYPE | NOTE ====+=========+=============+============+======= MP |100 deg C|Solv: ethanol|Experimental|(1) CAS | |(64-17-5) | |

36. 36 Properties in Registry Search Question: Identify compounds isolated from the gardenia flower with the following properties: Density 0.94–1.05 gr/cc at 20 °C (Experimental) bp = 218–287 °C at 1 atm. mp = 17–18 °C

37. 37 Properties in Registry => fil reg => 218-287/bp and 0.94-1.05/den(p)20/den.t(p)exp?/ptyp and 17-18/mp L1 0 218 K - 287 K /BP AND 0.94 KG/M**3 - 1.05 KG/M**3 /DEN.. => help unit The following are the default search units for the property search fields in the REGISTRY File: Property Search Field Default Unit ---------- ------------- ------------ Bioconcentration Factor /BCF none Bioconcentration Factor pH /BCF.PH none Boiling Point /BP deg C Boiling Point Pressure /BP.P deg C Density /DEN Kg/M**3 Density Pressure /DEN.P Torr Density Temperature /DEN.T deg C

38. 38 Properties in Registry => set unit den=g/cm**3 SET COMMAND COMPLETED => set unit den.t=C SET COMMAND COMPLETED => set unit mp=c SET COMMAND COMPLETED => 218-287 C/bp(p)760 torr/bp.p and 0.94-1.05/den(p)20 c/den.t(p)exp?/ptyp and 17-18 C/mp L6 11 218-287 C/BP..........

39. 39 Properties in Registry => d qrd CODE| VALUE | CONDITION | TYPE | NOTE ====+========+=============+============+======= BP |376.65 K|Press: 600 Pa|Experimental|(1) IC CODE| VALUE | TYPE | NOTE ====+===========+============+======= MP |16-17 deg C|Experimental|(1) IC CODE| VALUE | CONDITION | TYPE | NOTE ====+==============+==============+============+======= DEN |0.9722 g/cm**3|Temp: 20 deg C|Experimental|(1) IC

40. 40 Properties in Registry => set unit bp.p=torr SET COMMAND COMPLETED CODE| VALUE | CONDITION | TYPE | NOTE ====+========+===============+============+======= BP |376.65 K|Press: 4.5 Torr|Experimental|(1) IC

41. 41 Properties in Registry => fil caplus => l6 and gardenia? 26781 L6 948 GARDENIA? L7 8 L6 AND GARDENIA? => sel hit rn SmartSELECT INITIATED New TRANSFER and ANALYZE Commands Now Available See HELP TRANSFER and HELP ANALYZE for Details L8 SEL L7 1- RN HIT : 3 TERMS => fil reg => l8 L9 3 L8

42. 42 Properties in Registry Search Question: Find compounds containing the following substructure, which are biologically active:

43. 43 Properties in Registry Side groups were eliminated to make the structure more general. The triazole ring was isolated.

44. 44 Properties in Registry

45. 45 Properties in Registry

46. 46 Properties in Registry Spectra

47. 47 Properties in Registry => e a/spec **** START OF FIELD **** E2 80227 13/SPEC E3 0 --> A/SPEC E4 16351 ABSORPTION/SPEC E5 80227 CARBON/SPEC E6 80227 CARBON-13 NMR SPECTRA/SPEC E7 16351 IR/SPEC E8 16351 IR ABSORPTION SPECTRA/SPEC E9 16351 IR SPECTRA/SPEC E10 80227 NMR/SPEC E11 80227 NMR SPECTRA/SPEC E12 90835 SPECTRA/SPEC **** END OF FIELD ****

48. 48 Properties in Registry => e6 L1 80227 "CARBON-13 NMR SPECTRA"/SPEC => help dfields................. SPEC Spectra SPEC.C13NMR Carbon-13 NMR Spectra SPEC.IR IR Absorption Spectra => d spec

49. 49 Properties in Registry

50. 50 => d eprops L1 ANSWER 1 OF 80227 REGISTRY COPYRIGHT 2006 ACS on STN Experimental Properties (EPROP) PROPERTY (CODE) | VALUE | NOTE =====================+========+========== Carbon-13 NMR Spectra|Spectrum|(1) WSS (1) Spectral data were obtained from Wiley Subscription Services, Inc. (US) Experimental Property Tags (ETAG) PROPERTY | NOTE ==================+======= Proton NMR Spectra|(1) CAS (1) Yu, Jiangbo; Inorganic Chemistry 2005 V44(5) P1611-1618 CAPLUS Properties in Registry

51. 51 Properties in Registry => e8 L2 16351 "IR ABSORPTION SPECTRA"/SPEC => d spec

52. 52 Properties in Registry

53. 53 Experimental property data tags (/ETAG) Properties in Registry/CAPlus

54. 54  Beginning March 20 th, 2005, over 2 million substances in REGISTRY will be enriched with “tags” pointing to additional experimental data. 186 CAS data tags (includes 13 existing) 38 InfoChem data tags  Tags point to CA references  Many charts, spectra, & tables are referenced  Experimental property tags allow you to navigate from REGISTRY to the document where the property was reported Properties in Registry/CAPlus

55. 55 Experimental property data tags Properties in Registry/CAPlus => e a/etag **** START OF FIELD ****....... E5 2961 ACID/BASE DISSOCIATION CONSTANT (KA/KB)/ETAG....... E18 2952 BORON-11 NMR SPECTRA/ETAG....... E33 65766 CRYSTAL STRUCTURE/ETAG....... E57 10340 ESR SPECTRA/ETAG....... E88 588673 IR ABSORPTION SPECTRA/ETAG....... E110 561130 MASS SPECTRA/ETAG....... => s e5 L1 2961 "ACID/BASE DISSOCIATION CONSTANT (KA/KB)"/ETAG

56. 56 Properties in Registry/CAPlus Experimental property data tags => d prop Experimental Property Tags (ETAG) PROPERTY | NOTE =======================================+======= Acid/Base Dissociation Constant (Ka/Kb)|(1) CAS Carbon-13 NMR Spectra |(1) CAS Proton NMR Spectra |(1) CAS Jaszberenyi, Z.; Dalton Transactions 2005(4) P694-701 CAPLUS (1) Jaszberenyi, Z.; Dalton Transactions 2005(4) P694-701 CAPLUS Predicted Properties (PPROP) PROPERTY (CODE) | VALUE | CONDITION | NOTE ============================+===================+===========+======= Bioconc. Factor (BCF) |1.03 |pH 1 |(1) ACD.................

57. 57 Properties in Registry/CAPlus

58. 58 Experimental property data tags Properties in Registry/CAPlus ANSWER 1 CAPLUS COPYRIGHT 2006 ACS on STN ACCESSION NUMBER: 2005:38254 CAPLUS Full-textFull-text DOCUMENT NUMBER: 143:306245 TITLE: Synthesis and determination of acid dissociation constants of some new 4,5-dihydro-1H-1,2,4-triazol-5- one derivatives AUTHOR(S): Yueksek, Haydar; Bahceci, Sule; Ocak, Zafer; Oezdemir, Mustafa; Ocak, Mirac; Ermis, Burhan; Mutlu, Tolga CORPORATE SOURCE: Department of Chemistry, Kafkas University, Kars, 36100, Turk. SOURCE: Asian Journal of Chemistry (2005), 17(1), 195-201 CODEN: AJCHEW; ISSN: 0970-7077 PUBLISHER: Asian Journal of Chemistry DOCUMENT TYPE: Journal LANGUAGE: English

59. 59 Properties in Registry Search Question: Find the Young’s modulus of alumina.

60. 60 => fil reg => e young/etag E1 698 X-RAY SCATTERING/ETAG E2 2310 X-RAY SPECTRA/ETAG E3 0 --> YOUNG/ETAG E4 3260 YOUNG'S MODULUS/ETAG **** END OF FIELD **** => alumina/cn L1 1 ALUMINA/CN => l1 and e4 3260 "YOUNG'S MODULUS"/ETAG L2 1 L1 AND "YOUNG'S MODULUS"/ETAG Properties in Registry/CAPlus

61. 61 => d qrd L2 ANSWER 1 OF 1 REGISTRY COPYRIGHT 2006 ACS on STN RN 1344-28-1 REGISTRY ED Entered STN: 16 Nov 1984 CN Aluminum oxide (Al2O3) (8CI, 9CI) (CA INDEX NAME)....................... Experimental Property Tags (ETAG) PROPERTY | NOTE ===============+======== Young's Modulus| (1) CAS Young's Modulus| (2) CAS............... (1) Neagu, R.; Key Engineering Materials 2004 V264-268(Pt. 2, Euro Ceramics VIII) P1087-1090 CAPLUS Properties in Registry/CAPlus

62. 62 => FIL CAPLUS => D ACC 2004:653081 IBIB ANSWER 1 CAPLUS COPYRIGHT 2006 ACS on STN ACCESSION NUMBER: 2004:653081 CAPLUS Full-textFull-text DOCUMENT NUMBER: 141:247149 TITLE: Non-destructive method for impact resisting alumina composites characterization AUTHOR(S): Neagu, R.; Motoc, S.; Volceanov, E.; Gurban, A. M.; Motoc, A. M. CORPORATE SOURCE: Dept. of Refractory Materials, Metallurgical Research Institute ICEM SA, Bucharest, Rom. SOURCE: Key Engineering Materials (2004), 264-268(Pt. 2, Euro Ceramics VIII), 1087-1090 CODEN: KEMAEY; ISSN: 1013-9826 PUBLISHER: Trans Tech Publications Ltd. DOCUMENT TYPE: Journal LANGUAGE: English Properties in Registry/CAPlus

63. 63 Find pka of Camphorsulfonic acid (3144-16-9)

64. 64 Properties in Registry/CAPlus => fil reg => 3144-16-9 L1 1 3144-16-9 (3144-16-9/RN) => d prop

65. 65 Properties in Registry/CAPlus Experimental Property Tags (ETAG) PROPERTY | NOTE ====================================================+======= Dielectric Constant |(1) CAS Electric Current-Potential Curve |(2) CAS IR Reflectance Spectra |(1) CAS 1 more tag shown in the MAX or ETAGFULL formats| Optical Rotatory Power |(3) CAS 1 more tag shown in the MAX or ETAGFULL formats| Partition Coefficient |(4) IC UV and Visible Absorption Spectra |(2) CAS X-Ray Reflectance Spectra

66. 66 Properties in Registry/CAPlus Predicted Properties (PPROP) PROPERTY (CODE) | VALUE | CONDITION |NOTE =============================+====================+================+====.................. PKA (PKA) |1.17+/-0.50 |Most Acidic |(1) | |298 K |

67. 67 => fil caplus => l1(l)prp/rl L2 213 L1(L)PRP/RL => l2 and pka L3 2 L2 AND PKA Properties in Registry/CAPlus

68. 68 AN 1981:36188 CAPLUS Full-textFull-text DN 94:36188 TI Therapeutic doses and physicochemical constants of bases and acids AU Volpi, A.; Toffoli, F. CS Farm. "Al Moro", Mantua, Italy SO Bollettino Chimico Farmaceutico (1979), 118(10), 594-609 CODEN: BCFAAI; ISSN: 0006-6648 DT Journal LA Italian Properties in Registry/CAPlus

69. 69 AB A study of.apprx.100 acidic and basic drugs showed the following relation: log1/D is a function of (log 1/Ka)(log1/S), where D is the av. max. dose for adults (expressed in moles), Ka is the dissocn. const. of the protonated form of the compd., whether acid or base, and S is a soly. parameter inversely proportional to the thermodn. activity coeff., , of the undissocd. mol. in dil. aq. soln. More commonly expressed, with p being the neg. logarithm, pD is a function of ( pKa )(pS). A plot of pD vs. (pKa )(pS) gave a hyperbola, the 2 arms of which were nearly straight lines. Properties in Registry/CAPlus

70. 70 BEILSTEIN

71. 71  About 10 Million substances  About 9 Million reactions  1.8 Million Citations from 1771 till today BEILSTEIN

72. 72 BEILSTEIN 1771-1959 - Comprehensive organic journal coverage with patent coverage from 1869. 1960-1979 - Patents & 2,000 journals selectively reviewed. 1980-1994 - Started with 80 journals increasing to 120 journals. 1995+ - Increased to 180 journals, especially adding ecotox and pharmacology coverage.

73. 73 Two file segments: Substance segment Substance Identification Data and Facts Reaction segment Reactions BEILSTEIN

74. 74 Connection between file segments Substance identification data and facts Reactions BEILSTEIN Substance segment Reaction segment RX.RBRN/ RX.PBRN also Accession Number (BRN) of the substance BEILSTEIN

75. 75 Substance segment Reaction Segment Substance idenitfying Information Reaction Identification Data Chemical Data Reaction Details Electrical and Magnetic Properties Electrochemical Behaviour Physical and Mechanical Properties Multi-Component Systems Optical Properties Pharmacological and Ecological Data Safety Data State of Aggregation Thermodynamic Properties Transport Phenomena BEILSTEIN

76. 76 Substance Identification Chemical Data EcoPharm Data Physical Properties Bibliographic Data BEILSTEIN Substance segment

77. 77 BEILSTEIN Substance Identification

78. 78 Beilstein Registry Number (/BRN) CAS Registry Number (/RN) Chemical Name (/CN) Chemical Name Segment (/CNS) AUTONOM Name (/AUN) Lawson Number (/LN) Molecular Formula (/MF) BEILSTEIN

79. 79 Molecular Formula (/MF) Number of Atoms (/ATC) Element Count (/ELC) Specific Element Count (/Fe, /N numeric ) Element Symbol (/ELS) Periodic Group (/PG) Fragment Molecular Formula (/FMF) Formula Weight (/FW) Number of Fragments (/NF) BEILSTEIN

80. 80 => fil beil => (2,3-dimethyl-oxirane)/cns L1 325 (2,3-DIMETHYL-OXIRANE)/CNS ((2(W)3(W)DIMETHYL(W)OXIRANE)/CNS) => l1 and c4h8o/mf 138 C4H8O/MF L2 11 L1 AND C4H8O/MF => d L2 ANSWER 1 OF 11 BEILSTEIN COPYRIGHT 2003 BEILSTEIN CDS MDL on STN Beilstein Records (BRN): 8255396 Chemical Name (CN): cis-2,3-dimethyloxirane Autonom Name (AUN): 2,3-dimethyl-oxirane Molec. Formula (MF): C4 H8 O Molecular Weight (MW): 72.11 Lawson Number (LN): 16791 File Segment (FS): Stereo compound File Segment (FS): Stereo compound Compound Type (CTYPE): heterocyclic Compound Type (CTYPE): heterocyclic Constitution ID (CONSID): 1003 Constitution ID (CONSID): 1003 Tautomer ID (TAUTID): 7782995 Entry Date (DED): 2000/03/03 Update Date (DUPD): 2000/03/03 BEILSTEIN

81. 81 BEILSTEIN => fil reg => naproxen/cn L1 1 NAPROXEN/CN => fil beilstein => naproxen/cn L2 4 NAPROXEN/CN => d 1-4 str consid

82. 82 BEILSTEIN (CONSID):2460061 (CONSID):1934942 (CONSID):2460061 (BRN):5867613(BRN):3591067 (BRN):2729798 (BRN):3591068

83. 83 BEILSTEIN => 2460061/consid L3 2 2460061/CONSID => 1934942/consid L4 5 1934942/CONSID (BRN):6480582(BRN):4233183 (BRN):3591069(BRN):3591067 (BRN):2114551

84. 84 BEILSTEIN => acetamide/cn L5 4 ACETAMIDE/CN => d 1-4 str tautid (TAUTID):3363996 (TAUTID):1781946 (TAUTID):966565

85. 85 BEILSTEIN => 3363996/tautid L6 3 3363996/TAUTID => d 1-3 str

86. 86 BEILSTEIN => 1781946/tautid L7 1 1781946/TAUTID => 966565/tautid L8 2 966565/TAUTID => d 1-2 str

87. 87 BEILSTEIN => e a/fs **** START OF FIELD **** E3 0 --> A/FS E4 535986 RACEMATE/FS E5 12413 RELATIVE CONFIGURATION/FS E6 3437207 STEREO COMPOUND/FS **** END OF FIELD **** => e a/ctype **** START OF FIELD **** E7 0 --> A/CTYPE E8 778089 ACYCLIC/CTYPE E9 21319 BIOMOLECULE/CTYPE E10 4738643 HETEROCYCLIC/CTYPE E11 3197206 ISOCYCLIC/CTYPE E12 1771 MIXTURE (COMPOSITION COMPLETELY GIVEN)/CTYPE E13 9595 MIXTURE (COMPOSITION NOT GIVEN)/CTYPE E14 12910 MIXTURE (COMPOSITION PARTIALLY GIVEN)/CTYPE E15 8349 POLYMER (MONOMERS GIVEN)/CTYPE E16 5427 POLYMER (MONOMERS NOT GIVEN)/CTYPE **** END OF FIELD ****

88. 88 BEILSTEIN => 16791/ln L8 96 16791/LN => d L8 ANSWER 1 OF 96 BEILSTEIN COPYRIGHT 2005 BEILSTEIN MDL on STN.............. Lawson Number (LN): 16791.....................

89. 89 BEILSTEIN Lawson Number (LN):16791

90. 90 BEILSTEIN Chemical Data

91. 91 Reactions (/RX): (separate File Segment “Reaction Data“) Related Structure (/RSTR) Isolation From Natural Products (/INP) Chemical Derivative (/CDER) Purification (/PUR) Other Source (/OS) BEILSTEIN

92. 92 BEILSTEIN Find preparation of Aspirin

93. 93 BEILSTEIN => aspirin/cn L1 1 ASPIRIN/CN => d fa L1 ANSWER 1 OF 1 BEILSTEIN COPYRIGHT 2005 BEILSTEIN MDL on STN Field Availability: Code Name Occurrence ====================================================== BRN Beilstein Records 1 BPR Beilstein Preferred RN 1 RN CAS Registry Number 1 CN Chemical Name 7 AUN Autonomname 1 MF Molecular Formula 1 FW Formular Weight 1 LN Lawson Number 2 CTYPE Compound Type 1 CONSID Constitution ID 1 TAUTID Tautomer ID 1

94. 94 BEILSTEIN BSO Beilstein Citation 7 ED Entry Date 1 UPD Update Date 1 ADSM Adsorption (MCS) 11 ASSM Association (MCS) 52 CDEN Density (Crystal) 11 CDER Chemical Derivative 26 CMP Compressibility 1 CNF Conformation 1 COEV Concentration in Environment 2 CPD Crystal Property Description 2 CRYPH Crystal Phase 23 CSG Crystal Space Group 2 CSYS Crystal System 3 CTP Crystal Transition Point 1 CV Heat Capacity Cv 1 DE Dissociation Exponent 18 DEN Density (Liquid) 22 DIC Dielectric Constant 1 DM Dipole Moment 3 DP Decomposition Point 1 ECDH Abiotic Degradation, Hydrolysis 1 ECTOX Ecotoxicology 26

95. 95 BEILSTEIN ELCB Electrochemical Behaviour 7 ELE Electrical Data (MCS) 1 ENEM Energy Data (MCS) 2 FINFO Further Information 2 FLU Fluorescence 4 GEO Interatomic Distanc and Angle 3 HCOM Enthalpy of Combustion 1 HFOR Enthalpy of Formation 1 HFUS Enthalpy of Fusion 1 HVAP Enthalpy of Vaporization 1 IR Infrared Spectrum 21 LIQPH Liquid Phase 1 LLSM Liquid/Liquid System (MCS) 22 LSSM Liquid/Solid System (MCS) 11 MEC Mechanical Property 4 MECM Mechanical & Physical Property (MCS) 3 MP Melting Point 43 MS Mass Spectrum 3 NMR Nuclear Magnetic Resonance 15 OPT Optics 1 OTHE Other Thermochemical Data 7 PHARM Pharmacological Data 996

96. 96 BEILSTEIN PHO Phosphorescence 1 POL Electrical Polarizability 1 POT Electrochemical Characteristics 2 POW Partition octan-1-ol/water (MCS 4 PUR Purification 1 RAS Raman Spectrum 5 RI Refractive Index 2 SLB Solubility (MCS) 22 SOLM Solution Behaviour (MCS) 13 ST Surface Tension 1 TRAM Transport Phenomena (MCS) 4 TRAN Transport Data 1 USC Use of Compound 4 UVS UV and Visible Spectrum 23 XREF Crossfile Reference 13

97. 97 BEILSTEIN This substance also occurs in Reaction Documents: Code Name Occurrence ====================================================== RX Reaction Documents 279 RXREA Substance is Reaction Reactant 200 RXPRO Substance is Reaction Product (Prep.) 79 => d rxpro 1

98. 98 BEILSTEIN Find information on the products isolation from the Chinese herb Quinghaosu (Artemisia annua). Isolation From Natural Products (/INP)

99. 99 BEILSTEIN => e quinghaosu/inp E1 7 QUINCYTE/INP E2 5 QUINGHAI/INP E3 0 --> QUINGHAOSU/INP

100. 100 BEILSTEIN => e artemisia annua/inp E13 9 ARTEMISA/INP E14 1631 ARTEMISIA/INP E15 0 --> ARTEMISIA ANNUA/INP => artemisia annua/inp 1631 ARTEMISIA/INP 188 ANNUA/INP L1 119 ARTEMISIA ANNUA/INP ((ARTEMISIA(W)ANNUA)/INP) QRDQRD => d (Default Display, Query Related Data, QRD)

101. 101 BEILSTEIN Beilstein Records (BRN): 9339193 Chemical Name (CN): dihydro-epideoxyarteannuin B.............. Field Availability: Code Name Occurrence ======================================================...........................

102. 102 BEILSTEIN Isolation from Natural Product: INP (INP): Artemisia annua L. leaves Reference(s): 1. Foglio, Mary Ann; Dias, Patricia Correa; Antonio, Marcia Aparecida; Possenti, Ana; Rodrigues, Rodney Alexandre F.; Silva, Erica Ferreira da; Rehder, Vera Lucia Garcia; Carvalho, Joao Ernesto de, Planta Med., CODEN: PLMEAA, 68,, 515 - 518; BABS- 6381782

103. 103 BEILSTEIN EcoPharm Data

104. 104 PharmEco Data (PED) Influence and chemical behavior of substances in the environment, which comprises man, animal and plant as well as the complex ecosystems air, soil and water BEILSTEIN

105. 105 Pharmacological Data * (PHARM) Ecological Data (ECO) Use (USC) * Including Toxicological Data BEILSTEIN PharmEco Data (PED)

106. 106 Pharmacological Data (PHARM) Human/mammalian pharmacology Therapeutic effects, pharmacokinetics, pharmacodynamics Human/mammalian toxicology Empirical data (e.g. LD50), evaluated and classified data, regulations for handling, storage, transport etc., risk assessment BEILSTEIN

107. 107 BEILSTEIN Pharmacological Data (PHARM) Pharmacological and Toxicological Data Effect /PHARM.E Species or Test system /PHARM.SP Route of Application /PHARM.RA Type /PHARM.TYP Value /PHARM.V Result /PHARM.RE Metabolite /PHARM.META Method /PHARM.MR

108. 108 BEILSTEIN Find information on the use of the Chinese herb Quinghaosu (Artemisia annua) against malaria.

109. 109 => artemisia annua and antimalar?/pharm.e L1 6 ARTEMISIA ANNUA AND ANTIMALAR?/PHARM.E QRDQRD => D ( Default Display, Query Related Data, QRD) BEILSTEIN

110. 110 BEILSTEIN Beilstein Records (BRN): 9339193 Chemical Name (CN): dihydro-epideoxyarteannuin B.............. Field Availability: Code Name Occurrence ======================================================...........................

111. 111 BEILSTEIN Pharmacological Data: PHARM Effect (.E): antimalarial Endpoint of Effect (.EP): hypoxanthine incorporation Species or Test-System (.SP): Plasmodium falciparum 3D7R/actD2.3 strain Concentration (.C): Ca. 0.01 - 5.my.mol/l Method, Remarks (.MR): parasitized RBCs of 1E-1 percent

112. 112 Ecological Data (ECO) Effects and interactions of compounds with living and non-living nature Influence on ecosystems (air, soil, water) Behavior in the environment (distribution, accumulation potential, transformation) BEILSTEIN

113. 113 Laboratory Use and Handling (USC) Use of the substance in preparative chemistry and laboratory Application or handling of the substance BEILSTEIN

114. 114 BEILSTEIN => e pharm/fa....... E3 505614 --> PHARM/FA E4 505614 PHARMACOLOGICAL DATA/FA....... The Field Pharm is searchable

115. 115 BEILSTEIN The field Eco is not searchable (but is displayable) => e eco/fa.... E15 0 --> ECO/FA E16 1816 ECOLOGICAL MOBILITY/FA E17 19660 ECOTOXICOLOGY/FA E18 577 ECS/FA E19 1816 ECTD/FA E20 19660 ECTOX/FA

116. 116 Biodegradation (BIOD) Abiotic Degradation, Hydrolysis (ECDH) Abiotic Degradation, Photolysis (ECDP) Stability in Soil (ECS) Oxygen Demand (EOD) Biological Behaviour (BIO) Ecological Mobility: Transport and Distribution (ECTD) Ecotoxicology (ECTOX) Exposure Assessment (EXCA) Concentration in Environment (COEV) BEILSTEIN Ecological Data searchable fields => D ECO displays all available ecological data

117. 117 BEILSTEIN => e usc/fa... E27 14342 --> USC/FA E28 14342 USE OF COMPOUND/FA The field USC is searchable

118. 118 Pharmacological Data (PHARM) Ecological Data (ECO) Use (USC) But there are many other sub.fields BEILSTEIN In PharmEco Data (PED) the main fields are:

119. 119 Basic Index Pharmacological and Ecological Data (/BIPED) All fields from PharmEco data are inside: BEILSTEIN

120. 120 BEILSTEIN => S ENDOCRINE/BIPED L7 151 ENDOCRINE/BIPED => D HIT L1 ANSWER 1 OF 151 BEILSTEIN COPYRIGHT 2002 BEILSTEIN CDS MDL ECTOX Effect: endocrine system effects Species or Test-System: Carassius auratus gibelio, Crucian Carp Sex: male and female Exposure Period: 2 week(s) Method, Remarks: 200/sex one-year old fish with ca. 12-15 cm lenght and 150 g body weight; temperature of water 20 deg C; 12:12 light-dark rhythm; fed daily with commercial fish pellets; test solution water changed every other day; fish... Basic Index Pharmacological and Ecological Data (/BIPED)

121. 121 BEILSTEIN Find toxicological data for nitrofen

122. 122 BEILSTEIN => S NITROFEN/CN L1 1 NITROFEN/CN => D L1 ANSWER 1 OF 1 BEILSTEIN COPYRIGHT 2002 BEILSTEIN CDS MDL Beilstein Records (BRN): 1887356 Beilstein Pref. RN (BPR): 1836-75-5 CAS Reg. No. (RN): 1836-75-5 Chemical Name (CN): (2,4-dichloro-phenyl)-(4-nitro-phenyl)- ether, nitrofen Molec. Formula (MF): C12 H7 Cl2 N O3 Molecular Weight (MW): 284.10 Lawson Number (LN): 5221, 5220 Compound Type (CTYPE): isocyclic...

123. 123 BEILSTEIN => D PHARM L1 ANSWER 1 OF 1 BEILSTEIN COPYRIGHT 2002 BEILSTEIN CDS MDL Pharmacological Data: PHARM Effect (.E): mutagenic (microorganism) Species or Test-System (.SP): Escherichia coli, strain WP2s (lambda) Concentration (.C): 0.279 - 35.71 mmol/l. PHARM Effect (.E): cytotoxicity Species or Test-System (.SP): hepatocytes from Wistar rat.

124. 124 BEILSTEIN Find effects of the bioaccumulative substance octachlorostyrene on the food chain.

125. 125 BEILSTEIN => S OCTACHLOROSTYRENE/CN L1 1 OCTACHLOROSTYRENE/CN => D L1 ANSWER 1 OF 1 BEILSTEIN COPYRIGHT 2002 BEILSTEIN CDS Beilstein Records (BRN): 2057011 Beilstein Pref. RN (BPR): 29082-74-4 CAS Reg. No. (RN): 29082-74-4 Chemical Name (CN): octachlorostyrene Autonom Name (AUN): 1,2,3,4,5-pentachloro- 6-trichlorovinyl- benzene Molec. Formula (MF): C8 Cl8 Molecular Weight (MW): 379.71 Lawson Number (LN): 4204...

126. 126 BEILSTEIN => d fa Field Availability: Code Name Occurrence ====================================================== BRN Beilstein Records 1 BPR Beilstein Preferred RN 1 RN CAS Registry Number 1 CN Chemical Name 1 AUN Autonomname 1 MF Molecular Formula 1 FW Formular Weight 1 LN Lawson Number 1 CTYPE Compound Type 1 CONSID Constitution ID 1 TAUTID Tautomer ID 1 BSO Beilstein Citation 2 ED Entry Date 1 UPD Update Date 1 BIO Biological Behaviour 2... Biological Behaviour (BIO) Content: Accumulation potentials for living organisms.

127. 127 BEILSTEIN => D BIO L1 ANSWER 1 OF 1 BEILSTEIN COPYRIGHT 2002 BEILSTEIN CDS MDL Biological Behaviour: BIO Species: fish Method, Remarks: bioconcentration/bioaccumulation factors (BCF/BAFs) for title comp. were calculated from measurements in fish; the study was performed to provide a scientific basis for title comp. criteria in international negotiations Biomagnification: diagram of the logarithm of BCF/BAFs of title comp. versus their estimated half-life in soil was presented Reference(s): 1. Rodan, Bruce D.; Pennington, David W.; Eckley, Noelle; Boethling, Robert S., Environ.Sci.Technol., CODEN: ESTHAG, 33(20),, 3482 - 3488; BABS-6226128 Display Biological Data

128. 128 BEILSTEIN BIO Species: Anguilla anguilla, yellow eel Media: water Concentration: 650.my.g/kg Exposure Period: 2989 day(s) Elimination Half-Life Time: 790 day(s) Elimination Rate Constant: 0.0009 per day Method, Remarks: 8 years study; eels from the river Rhine (Netherlands) were transferred to Lake Milligensteeg (northeastern part of Netherlands), a relative clean lake; conc. after 2989 d: 14.my.g/kg wet weight; body burden (.my.g/eel): 24 at 0 day, 3.2 after 2989 d Reference(s): 1. Boer, Jacob de; Valk, Frank van der; Kerkhoff, Mia A. T.; Hagel, Paul; Brinkman, Udo A. Th., Environ.Sci.Technol., CODEN: ESTHAG, 28(13),, 2242 - 2248; BABS-6200021

129. 129 BEILSTEIN => fil beil => pananotin/cn L1 1 PANANOTIN/CN => d pharm L1 ANSWER 1 OF 1 BEILSTEIN COPYRIGHT 2003 BEILSTEIN CDS MDL on STN Pharmacological Data: PHARM Effect (.E): antifungal Species or Test-System (.SP): Coprinus comatus Concentration (.C): 8 - 40.my.g Method, Remarks (.MR): in vitro; potato dextrose agar; 27 deg C Type (.TYP): IC50 Value of Type (.V): 100 nmol/l Reference(s): 1. Lam, S. K.; Ng, T. B., Planta Med., CODEN: PLMEAA, 68(11),, 1024 - 1028; BABS-6376347..................... Reference(s): 1. Lam, S. K.; Ng, T. B., Planta Med., CODEN: PLMEAA, 68(11),, 1024 BABS-6376347 - 1028; BABS-6376347

130. 130 BEILSTEIN => fil babs FILE COVERS 1980 TO DATE. => 6376347/an L2 1 6376347/AN => d all L2 ANSWER 1 OF 1 BABS COPYRIGHT 2003 BEILSTEIN CDS MDLI on STN AN 6376347 BABS Full-textFull-text TI Pananotin, a Potent Antifungal Protein from Roots of the Traditional Chinese Medicinal Herb Panax notoginseng AU Lam, S. K.; Ng, T. B. SO Planta Med. (2002), 68(11), 1024 - 1028 CODEN: PLMEAA DT Journal LA English SL English AB The roots of the sanchi ginseng, Panax notoginseng, were... CT Panax notoginseng; Araliaceae; antifungal protein; pananotin

131. 131 Skills Practice SEARCH: Compounds which have endocrine effects in the environment => endocrine/ectox.e Degradation products of benzo[a]pyrene (bap) in the environment =>bap/cn; d fbiod,ecdh,ecdp (or => d eco) Effects of the bioaccumulative substance octachlorostyrene =>octachlorostyrene/cn and bioacc?/biped ( or and bio/fa) Toxic effects of cytotoxines =>cytotoxin? and pharm/fa Toxicity of benzene to fish =>Benzene/cn and (tox?(p)fish)/ectox.e ( or (tox?(p)fish)/biped)) Adverse effects of ibuprofen =>Ibuprofen/cn and pharm/fa;d pharm

132. 132 BEILSTEIN Physical Properties

133. 133 BEILSTEIN Electrical and Magnetic Properties (ELEP) Electrochemical Behavior (ECB) Physical and Mechanical Properties (MECP) Optical Properties (OPTP) Safety Data (SF) Spectroscopic Data (SPE) Structure and Energy Parameter (SEP) State of Aggregation (SAG) Thermodynamic Properties (THE) Transport Phenomena (TRA) Multi-Component Systems (MCS) Physical Data

134. 134 BEILSTEIN ESR (ESR) Fluorescence (FLU) Infrared Spectrum (IR) Luminescence (LUM) Nuclear Magnetic Resonance (NMR) Nuclear Quadrupole Resonance (NQR) Phosphorescence (PHO) Raman Spectrum (RAS) Rotational Spectrum (ROT) UV and Visible Spectrum (UVS) Spectroscopic Data

135. 135 Unit conversion with the STN Units System Values in default units may be entered without unit Values in numerous other units are converted automatically into the default unit => S 0/MP L1 856 0 CEL/MP => S 273.15 K/MP L2 856 273.15 K/MP BEILSTEIN default units: °C Celsius P Torr

136. 136 BEILSTEIN Use (P)-operator to restrict data to one experiment Use (P)-operator to combine property values with property conditions Example You are looking for a substance with a sublimation point of 100 Cel measured at 0.1 Torr. (P)-operator

137. 137 BEILSTEIN => S 100/SP (P) 0.1/SP.P 722 100 CEL /SP 771 0.1 TORR /SP.P L1 70 100 CEL /SP (P) 0.1 TORR /SP.P => S 100/SP AND 0.1/SP.P 722 100 CEL /SP 771 0.1 TORR /SP.P L2 72 100 CEL /SP AND 0.1 TORR /SP.P => S L2 NOT L1 L3 2 L2 NOT L1 => D HIT L3 ANSWER 1 OF 2 BEILSTEIN COPYRIGHT 2002 BEILSTEIN CDS MDL Sublimation Point: Value | Press. |Ref. (SP) | (.P) | (Cel) | (Torr) | ============+============+==== 100 | 2.000001 | 1 60 | 0.1 | 2

138. 138 BEILSTEIN All property field names and associated codes indexed as bound phrase All keywords indexed as bound phrase Use field when searching for a matter without knowledge whether it is present as a search field or keyword Property Hierarchy (/PH)

139. 139 BEILSTEIN Example Property Hierarchy (/PH) => E CRYSTAL/PH E1 1168 CRYOSCOPIC CONSTANT/PH E2 85777 CRYPH/PH E3 0 --> CRYSTAL/PH E4 570 CRYSTAL GROWTH/PH E5 2077 CRYSTAL HABIT/PH E6 855 CRYSTAL MORPHOLOGY/PH E7 85777 CRYSTAL PHASE/PH E8 382655 CRYSTAL PROPERTY DESCRIPTION/PH E9 718 CRYSTAL REFRACTIVE INDICES/PH E10 59656 CRYSTAL SPACE GROUP/PH E11 73856 CRYSTAL STRUCTURE DETERMINATION/PH E12 61031 CRYSTAL SYSTEM/PH => E E13 3386 CRYSTAL TRANSITION POINT/PH E14 59656 CSG/PH E15 61031 CSYS/PH

140. 140 BEILSTEIN => CRYPH/PH L1 85777 CRYPH/PH => CRYSTAL PHASE/PH L2 85777 CRYSTAL PHASE/PH => CRYSTAL PHASE/FA L3 85777 CRYSTAL PHASE/FA => CRYPH/FA L4 85777 CRYPH/FA

141. 141 BEILSTEIN Example: Physical properties Does the ternary system ethanol-benzene-water form an azeotrope and what is the boiling point?

142. 142 BEILSTEIN Search examples physical data - Multicomponent Systems => S ETHANOL/CN L1 1 ETHANOL/CN => S L1 AND (BENZENE (P) WATER)/AZE.PA 158 BENZENE/AZE.PA 534 WATER/AZE.PA 12 (BENZENE (P) WATER)/AZE.PA L2 1 L1 AND (BENZENE (P) WATER)/AZE.PA Search for ethanol in the chemical name field. You could start from the other components, and get different results. Search for benzene and water as Azeotrope Partners Use (P) operator to concatenate.

143. 143 BEILSTEIN Search examples physical data - Multicomponent Systems => D HIT L2 ANSWER 1 OF 1 BEILSTEIN COPYRIGHT 2002 BEILSTEIN CDS MDL Chemical Name (CN): ethanol, Aethanol, ethyl alcohol Autonom Name (AUN): ethanol Azeotrope (MCS): Value | Temp. | Press. |Ref. | Note (AZE.PA) | (.T) | (.P) | | | (Cel) | (Torr) | | =============================+========+============+==========+======= benzene, water | 64.9 | 760 | 1, 2 | 1 water, benzene | 64.9 | 760 | 3 | 1 water, benzene, heptane | | | 4, 5 | 1 water, benzene, isooctane | | | 4, 5 | 1 water, benzene, cyclohexane | | | 6, 7, 8| 1 Display HIT data

144. 144 BEILSTEIN What is the density of vitamin-c crystals? Example: Physical properties

145. 145 BEILSTEIN => S VITAMIN-C/CN L1 1 VITAMIN-C/CN => D FA Field Availability: Code Name Occurrence ====================================================== BRN Beilstein Records 1 BPR Beilstein Preferred RN 1...........

146. 146 BEILSTEIN BIO Biological Behaviour 1 CDEN Density (Crystal) 4 CDER Chemical Derivative 35 CDIC Circular Dichroism 2 CNF Conformation 2 COEV Concentration in Environment 1 CRYPH Crystal Phase 4 CSG Crystal Space Group 2 CSYS Crystal System 1 DE Dissociation Exponent 31 DEN Density (Liquid) 1 DM Dipole Moment 3... MP Melting Point 13 MS Mass Spectrum 3 MSUS Magnetic Susceptibility 1 NMR Nuclear Magnetic Resonance 31 OPT Optics 4 ORD Optical Rotatory Dispersion 8...

147. 147 BEILSTEIN => D CDEN L1 ANSWER 1 OF 1 BEILSTEIN COPYRIGHT 2002 BEILSTEIN CDS MDL Crystal Density: Value |Ref.| Note (CDEN) | | (g/cm**3) | | ============+====+======= | 1 | 1.714 | 2 | 1, 2 1.74 | 3 | 2 1.696 | 4 | 2 Reference(s): 1. Hvoslef, Acta Crystallogr.Sect.B, CODEN: ACBCAR, 24,, 23,24,29-31,33,34 2. Beck, 46,, 18, 21 3. Cox; Goodwin, J.Chem.Soc., CODEN: JCSOA9,, 769, 774 4. Armour Research Foundation, Anal.Chem., CODEN: ANCHAM, 20,, 986 Notes(s): 1. bei 8grad. 2. Handbook Display Density (Crystal) data

148. 148 Skills Practice - What is the pK (dissociation exponent)of β-d-glucose in water? - =>.beta.-d-glucose/cn and de/fa and (water or h2o)/de.sol - Does c10h3f8io4 have a sublimation point? - => c10h3f8io4/mf and sp/fa - What is the boiling point of nitrofen? - => nitrofen/cn; d bp - Find vapour pressure of trifluoromethyl-cyclopentane, 50-150 °C - => trifluoromethyl-cyclopentane/cn and 50-150/vp.t - Find Latent Heat of Vaporization for pyrrolizidine - => pyrrolizidine/cn; d hvap - Find C p for fullerene c70 between 100-150 °C - => fullerene c70/cn and 100-150/cp.t

149. 149  HSDB (about 4000 Substances)  MRCK (about 3000 Substances)  RTECS (about 120000 Substances)  MSDS

150. 150 HSDB

151. 151 HSDB

152. 152 Locate safety and toxicity information associated with the octane-enhancing chemical MMT HSDB

153. 153 => fil reg => mmt/cn L1 1 MMT/CN => d HSDB

154. 154 L1 ANSWER 1 OF 1.... RN 12108-13-3 REGISTRY.......... CN MMT.......... HSDB

155. 155 LC AGRICOLA,ANABSTR,BIOBUSINESS,BIOSIS,BIOTECHNO,CA, CANCERLIT,CAOLD,CAPLUS,CASREACT,CBNB,CEN,CHEMCATS,CHEMIN FORMRX,CHEMLIST,CIN,CSCHEM,CSNB,EMBASE,ENCOMPLIT, ENCOMPLIT2,ENCOMPPAT,ENCOMPPAT2,GMELIN*,HSDB*,IFICDB, IFIPAT,IFIUDB, MEDLINE,MRCK*,MSDS- OHS,NIOSHTIC,PIRA, PROMT,RTECS*,TOXCENTER,TOXLIT,ULIDAT,USPATFULL (*File contains numerically searchable property data) Other Sources: DSL**, EINECS**, TSCA** (**Enter CHEMLIST File for up-to-date regulatory inform.) HSDB

156. 156 => fil hsdb => l1 L2 1 L1 => d HSDB

157. 157 L2 ANSWER 1 OF 1 HSDB.... CAS Registry No. 12108-13-3........... Substance Note: This record contains information specific to the title compound. Users with an interest in this substance are strongly encouraged also to retrieve the record named MANGANESE COMPOUNDS, which has additional information relevant to the toxicity and environmental fate of manganese ions and manganese compounds. For information on the metal itself, refer to the MANGANESE, ELEMENTAL record. HSDB

158. 158 => d fa Code Field Name =============+=============== Substance Identification RN CAS Registry Number....... Manufacturing Information APP Application....... HSDB

159. 159 Safety and Handling CLUP Cleanup Method DCMP Decomposition DSM Disposal Method FP Flash Point IRR Irritation OPRM Other Preventative.. PSP Personal Safety... REAC Reactivity and... HSDB

160. 160 => d fp............ Flash Point (FP): Flash point: 96 deg C (closed cup)............. HSDB

161. 161 => d safe tox............. Flash Point (FP):.............. Antidote and Emerg.Treat.(ANTR):............... HSDB

162. 162 MRCK

163. 163 MRCK => l1 and tox/fa 1 L1 2640 TOX/FA L2 1 L1 AND TOX/FA => d QRD Default display is also in this File, QRD

164. 164 L2 ANSWER 1 OF 1 MRCK MERCK Number (MNO):6307 CAS Registry No. (RN):12108-13-3 MERCK Index Name (MIN):MMT Molecular Form. (MF):C9H7MnO3.......... MRCK

165. 165 Toxicity (TOX): LD50 orally in mice,... MRCK

166. 166 RTECS

167. 167 RTECS => fil rtecs => l1 L2 1 L1 => d fa

168. 168 Code Field Name ---------+----------- RN CAS Registry Number............. IRR Irritation Data............. TLV Threshold Limit Value TOX Toxicity Data............. RTECS

169. 169 => d irr tox IRRITATION DATA (IRR): Route|Organism| Dose |Duration|Effect| Source RTE | ORGN | DOSE | DUR | EFF | SO =====+========+======+========+======+================== skin |rabbit |100 mg|24H |Mild |AEHLAU 30,168,1975 RTECS

170. 170 TOXICITY DATA (TOX): Effect | Route | Organism | Dose |Duration| Source EFF | RTE | ORGN | DOSE | DUR | SO ===========+===============+==========+==========+========+========== |oral |rat |LD50 8 | |TMMT** | | |mg/kg | |-,-,1976 -----------+---------------+----------+----------+--------+---------- D25;F07;J22|inhalation |rat |LC50 76 |4H |AIHAAP | | |mg/m**3 | |40,164,197 | | | | |9 -----------+---------------+----------+----------+--------+----------............. RTECS

171. 171 => d irrfull toxfull IRRITATION DATA REFERENCES: AEHLAU Archives of Environmental Health(Heldref Pub.,4000 Albemarle St.,NW, Washington, DC 20016) V.1- 1960 RTECS

172. 172 => help effcodes RTECS has three position... The following Toxic Effects Codes are used in the RTECS File: A Brain and Coverings B Spinal Cord............ RTECS

173. 173 => help f.............. F BEHAVIORAL Damage Codes 01 General anesthetic............ RTECS

174. 174 => e f12/eff............. E3 8854 --> F12/EFF E4 8854 F12 (CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD)/EFF............. RTECS

175. 175 MSDS

176. 176 MSDS  File MSDS-CCOHS about 120000 records(33% in French)from companies (USA, Canadian).Usefull for suppliers  File MSDS-OHS about 55000 substances from US Occupational Healt Services

177. 177 => file msds-ohs => l1 L2 2 L1 => d kwic 1-2 MSDS

178. 178 L2 ANSWER 1 OF 2 MSDS-OHS RN 8006-61-9; 71-43-2; 1634-04-4; 64-17-5; 78-00-2; 12108-13-3 L2 ANSWER 2 OF 2 MSDS-OHS RN 12108-13-3 MSDS One is the pure compound, the other one is a mixture. Is it possible to separate them?

179. 179 => help sfield........... Definition Search Code ----------- ----------- Basic Index None (or /BI) CAS Registry Number /RN CAS Registry Number Count /RN.CNT............ MSDS

180. 180 => l2 and 1/rn.cnt 28920 1/RN.CNT L3 1 L2 AND 1/RN.CNT MSDS

181. 181 FORMAT CODECONTENT IDESubstance info ALLFull MSDS LABELLabel Data SUMMARY1-2 Pag. Summ. MSDS

182. 182 => fil msds-ccohs => 12108-13-3 L1 2 12108-13-3 MSDS

183. 183 => help sfield BI contains single words from... text of the MSDS... Definition Search Code ----------- ----------- Basic Index /BI (or none) Accession Number /AN Chemical Name /CN Company Name /CO Date of MSDS /DATE Entry Date /ED (or /UP) Language /LA MSDS

184. 184 => l1 and C9H7O3Mn 1 C9H7O3MN L4 1 L1 AND C9H7O3MN MSDS

185. 185 => help format............. ALL AN, CN, CO, DATE, TX IDE AN, CN, CO, DATE (default) HIT Fields (CN, CO, DATE) and Hit.. KWIC Hit fields, or (CN, CO, DATE) OCC Hit terms and number...... MSDS

186. 186 1)In the HSDB File locate information available for dodecylbenzenesulfonic acid. Locate at least one manufacturer. 1)Locate flash point information for oleic acid Skills Practice

187. 187 3) In RTECS locate any toxicity available for the chemical substance Rokanol L10. Display completely bibliografic information. Skills Practice

188. 188 CHEMLIST

189. 189 CHEMLIST Regulatory Sources Regulatory Sources: National Chemical Inventories About 10 US Agencies or Departments Canadian Regulations Affecting Chemicals EEC Classifications, Packaging and Labelling of Dangerous Substances International Agency for Research on Cancer

190. 190 National Inventory Lists CHEMLIST

191. 191 => fil chemlist => help cost CHEMLIST File USD ------------- ------- Fee (per hour) 57.00........ D ALL 18.25 CHEMLIST

192. 192 => d acc 3838 AN 3838 CHEMLIST RN 156-62-7 CN Cyanamide.. (TSCA,DSL........ Alzodef Cy-L 500 UN 1403 (DOT) Inventory Names Common Names (Reg.) US DOT Agency Numbers CHEMLIST

193. 193 FS FS AUSTRALIA: AICS; CANADA: DSL, WHMIS; EEC: EECDS, EINECS; ISRAEL:ISRAEL; JAPAN: ENCS; KOREA: ECL; PHILIPPINES: PICCS; SWITZERLAND:SWISS; TAIWAN: TAIWAN; USA: ACGIH, CAA, DOT, FIFRA, NIOSH, NTP, SARA, STATE, TSCA CHEMLIST

194. 194 RLN EINECS No.: 205-861-8 ENCS No.: 1-121 ECL Serial No.: KE-04501 SWISS No.: G-1021 ISRAEL No.: 62.1 TAIWAN No.: 109-01 CHEMLIST

195. 195 INV On TSCA Inventory July 2001 Inventory.............. On SWISS Giftliste 1,31 May 1999. Acute oral lethal dose of 500 - 2000 mg/kg. Toxic Category 4: Acute oral lethal dose of 500 - 2000 mg/kg........... CHEMLIST

196. 196 FA RN CAS Registry Number............ S313 Superfund.... HAZT DOT Hazardous.. NREL NIOSH Recom................ CHEMLIST

197. 197 => d s313 L1 ANSWER 1 of 1 CHEMLIST U.S. EPA Regulations - SARA S313 Super.....July 1 1997........... S313 Super.... July 1 1994............. CHEMLIST

198. 198 => d hazt L1 ANSWER 1 of 1 CHEMLIST ==== U.S. DOT Regulations ==== HAZT DOT Hazard. Materials Table Fed. Regist. 59 #249:67395 (29 Dec 94) Listed Name(s): Calcium cyanamide with >0.1% of calcium carbide [UN1403] [Dangerous when wet] CHEMLIST

199. 199 => d nrel L1 ANSWER 1 of 1 CHEMLIST U.S. NIOSH Regulations NREL NIOSH Recommended Exposure Limits (REL) Listed Name(s): Calcium cyanamide REL: 0.5 mg/m3 Health Effects: Eye, skin, and lung irritation. CHEMLIST

200. 200 Hint: chemical name are searched as in Registry Lucirin LR8728 Locate national inventory status information for the chemical substance Lucirin LR8728 CHEMLIST

201. 201 => fil chemlist => lucirin lr 8728/cn L1 1 LUCIRIN LR 8728/CN => d L1 ANSWER 1 of 1 CHEMLIST............... INV On TSCA Inventory July 2001 Inventory Tape. PMN number: P 89-85................ CHEMLIST

202. 202............. EPA Flags: P Commenced PMN S Proposed or Final Significant New Use Rule.............. CHEMLIST

203. 203 FA RN CAS Registry Number RLN Regulatory List Number INV Inventory Status PMNN Premanuf.Notice Number PMN Premanufacture Notice 5H Exemption From PMN RSNU Rule for Significant New Use (SNUR) CHEMLIST

204. 204 => help directory........ HELP EPAFLAGS list of special flags................. HELP RSNU content of the RSNU field........... CHEMLIST

205. 205 => help epaflags.......... P - indicates a commenced PMN......... S - indicates a substance.............. => help rsnu The RSNU field contains.... CHEMLIST

206. 206 Locate legislation in Canada and Europe concerned with: Cresol (CAS RN 1319-77-3) CHEMLIST

207. 207 => fil chemlist => 1319-77-3 L1 1 1319-77-3 => d L1 ANSWER 1 of 1 CHEMLIST CN.......... See also specific isomers with CAS Reg. Nos. 95-48-7, 106-44-5 108-39-4 CHEMLIST

208. 208 FA........ CANL Canadian Legislation........... EECL European Community Legislation......... => D CANL EECL CHEMLIST

209. 209 Fumaric acid is a common reactant used in many reactions. Is fumaric acid listed on the CERCLA or EPCRA lists? Is there any EEC information associated with the classification or packaging of this chemical? CHEMLIST

210. 210 => fumaric acid L2 732 FUMARIC ACID => l2 and (cercla or epcra) L3 1 L2 AND (CERCLA OR EPCRA) => d............. S313... This substance is on the CERCLA List.................. Default DisplayD Default Display is: Q uery R elated D isplay. D = D QRD CHEMLIST

211. 211 FA.............. EECDS EEC Classification, Packaging................ => d eecds CHEMLIST

212. 212 EECDS......... EEC No.: 203-743-0 Index No.: 607-146-00-X Listed Name(s): fumaric acid Classification: Xi, R 36 Danger Symbol(s): Xi Risk Phrase: R: 36 Safety Phrase: S: (2-)26 CHEMLIST

213. 213 => help eecds........... Xi – Irritant............ => help safety.............. S 2 - Keep out of the reach of children...... S 26 - In case of contact with eyes....... CHEMLIST

214. 214 => help risk....................... R 26 - Very toxic by inhalation.............. CHEMLIST

215. 215 Skills Practice Which national inventories have the chemical substance “Carbon Black”? Is there a definition for carbon black? Is the substance listed on any state Right-to-Know lists?

216. 216 NE220 Locate the Chemlist record for the chemical substance NE220 What is the latest status of this substance under SARA S313? What is the latest information on RCRA? Are there any OSHA PELs? Does Canada have a legislation affecting this chemical? Skills Practice

217. 217 The substance named: propylene-ethylene-vinyl acetate copolymer used to be on the Canadian NDSL List. Is it still on this list or has its status changed in Canada? Skills Practice

218. 218 Is Acifloctin on the FDA: Food Substances Generally Recognized as Safe List? What Clean Water Act information is available? Is there any EEC packaging and labelling information available? If yes identify the codes used. Skills Practice

219. 219  CAPLUS  EMBASE  BIOSIS  MEDLINE document-based Files Main Files ( document-based Files)

220. 220 Find Toxicological Information on the Use of Silicones in Implants.

221. 221 HCAPLUS => fil hcaplus => e silicones/ct E# FREQ. AT TERM............ E15 3 2 --> SILICONES/CT

222. 222 => e e15+all E25 3 --> Silicones/CT E26 27494 USE Polysiloxanes/CT ******END*** HCAPLUS

223. 223 => e implants/ct E# FREQ. AT TERM -- ----- -- ----............... E29 0 5 --> IMPLANTS/CT........ HCAPLUS

224. 224 => e e29+all E39 0 --> Implants/CT E40 USE Dental materials and appliances (L) implants/CT E41 USE Drug delivery systems (L) implants/CT E42 376 USE Implanted ions/CT E43 USE Prosthetic materials and Prosthetics (L) implants/CT ******END*** HCAPLUS

225. 225 => (?silicon? or ?siloxan?)(s)(implant? or prosthe?) L2 23612 (?SILICON? OR ?SILOXAN?)(S)(IMPLANT? OR PROSTHE?) HCAPLUS

226. 226 => This Predefined Search Strategy.. L3 QUE TOXICOLOGY/SC,SX OR 59/SC,SX OR CARCINO? OR CYTOTOX? OR FORENSIC OR HAZARD? OR LETHAL OR MUTA? OR POISON? OR TERATO? OR TOXIC? OR NEUROTOXIC? OR PHOTOTOXIC? OR ALLERG? Predefined Search Straregy: CATOX HCAPLUS

227. 227 => l2(l)l3 L4 94 L2(L)L3 => d scan........ TI Evaluation of the biocompatibility and fixation of a new silicone intraocular lens in the feline model............... HCAPLUS

228. 228 => e silicones/ct............ E27 3 2 --> SILICONES/CT => e e27+all E37 3 --> Silicones/CT E38 27494 USE Polysiloxanes/CT => e37 or e38 L5 27497 SILICONES/CT OR POLYSILOXANES/CT HCAPLUS

229. 229 => l5(l)adv/rl L6 53 L5(L)ADV/RL => e implants/ct........ E41 0 5 --> IMPLANTS/CT => e41+all L8 8486 IMPLANTS+ALL/CT(5TERMS) HCAPLUS

230. 230 => l5(l)adv/rl and l8 L9 8 L5(L)ADV/RL AND L8 => l9 not l4 L10 6 L9 NOT L4 HCAPLUS

231. 231 => d scan L10 6 ANSWERS HCAPLUS............. IT Prosthetic materials and Prosthetics (implants.................. IT Polysiloxanes, analysis RL: ADV (Adverse.... HCAPLUS

232. 232 BIOSIS => fil biosis => e toxicology/cc........ E4 48306 TOXICOLOGY – ANTID.. E5 275129 TOXICOLOGY – ENVIR.. E6 73267 TOXICOLOGY -....................

233. 233 => (?silicon? or ?siloxan?) and (implant? or prosthe?) L1 3103 (?SILICON? OR... => l1 and toxic?/cc L2 394 L1 AND TOXIC?/CC BIOSIS

234. 234 => d hitind CC.............. Toxicology - General; Methods 22501 and Experimental *22501................ BIOSIS

235. 235 => l1 and 225?/cc L3 394 L1 AND 225?/CC => l1 and 22501/cc L4 333 L1 AND 22501/CC BIOSIS

236. 236 MEDLINE => fil medline => e silicones/ct E# FREQUENCY AT TERM........ E3 6843 22 --> SILICONES/CT................. Medical Subject Headings (MESH)

237. 237 => e implants/ct E# FREQUENCY AT TERM................. E37 0 1 --> IMPLANTS/CT E38 0 2 IMPLANTS AND PROSTHESES/CT................. MEDLINE

238. 238 Search String: => (?silicon? or ?siloxan?) and (implant? or ?prosthe?) MEDLINE

239. 239 SubHeadings (MESH Terms modification)  Subheadings are inside CT Field  Similar to CAS Role  Terms and Superterms MEDLINE

240. 240 => help pre-explosion Subheading Pre-Explosions In order to use this pre-explosion feature, a period (.) must be placed after the two-letter code subheading. adverse effects (AE) poisoning (PO) toxicity (TO).............. MEDLINE

241. 241 => (?silicon? or ?siloxan?) (L) AE./CT and (implant? or ?prosthe?) L1 1134 (?SILICON?... MEDLINE

242. 242 => d kwic 1-3 L1 ANSWER 1 OF 1134............... CT... Lens Implantation, Intraocular........ Silicone Elastomers: AE, adverse effects............... MEDLINE

243. 243 Emergency call for a spill of FREON11. Requested: Clean-up procedures Protection equipments Safety precautions Disposal methods Environmental fate Human toxicity Skills Practice

244. 244 Property Data and Safety information for Xylenes: Fire...... Reactivity Explosiveness Flash Point Standards First Aids Etc. Skills Practice

245. 245 What is the toxicity of Hydrogen Peroxide by inhalation? (an abstract is immediately requested) Skills Practice

246. 246 => fil reg => hydrogen peroxide/cn L1 1 HYDROGEN PEROXIDE/CN => d lc L1 ANSWER 1 OF 1 REGISTRY COPYRIGHT 2003 ACS LC STN Files:......, RTECS*,..... => fil rtecs => l1 and inhalat? L2 1 L1 AND INHALAT? => d toxfull

247. 247 => d toxfull -----------+---------------+--------+-----------+--------+---------- J27 |inhalation |rat |LC50 2.E-03|4H |GTPZAB | | |kg/m**3 | |21(10),22, | | | | |1977 -----------+---------------+--------+-----------+--------+---------- GTPZAB Gigiena Truda i Professional'nye Zabolevaniya Labor Hygiene and Occupational Diseases. (V/O Mezhdunarodnaya Kniga, 113095 Moscow, USSR) V.1-36, 1957-1992. => fil caplus => (gigien?(l)trud?(l)profes?(l)zabolev?)/so L4 2972 (GIGIEN?(L)TRUD?(L)PROFES?(L)ZABOLEV?)/SO => l4 and l1 L5 7 L4 AND L1 => l4 and l1(l)inhalat? L6 1 L4 AND L1(L)INHALAT? => b bib ab

248. 248 AN 1978:16854 CAPLUS DN 88:16854 TI Comparative toxicity of hydrogen peroxide vapors following inhalation and topical administration AU Kondrashov, V. A. CS Moscow, USSR SO Gigiena Truda i Professional'nye Zabolevaniya (1977), (10), 22-5 CODEN: GTPZAB; ISSN: 0016-9919 DT Journal LA Russian AB Histoenzymol. studies showed that in acute expts. H2O2 was more toxic to rats...