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Substance Name: Benzo(a)pyrene-6-methanol, sodium sulfate (ester)
RN: 68041-18-9
InChIKey: PKUVMANQANSWIU-UHFFFAOYSA-M

Classification Codes

  • Mutation Data
  • Tumor Data

Molecular Formula

  • C21-H13-O4-S.Na

Molecular Weight

  • 384.3857
 
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Names and Synonyms

Synonyms

  • 6-Hydroxymethylbenzo(a)pyrene sulfate ester (sodium salt)
  • 6-Sulfonoxymethylbenzo(a)pyrene
  • CCRIS 2790

Systematic Names

  • Benzo(a)pyrene-6-methanol, hydrogen sulfate, sodium salt
  • Benzo(a)pyrene-6-methanol, sodium sulfate (ester)

Registry Numbers

CAS Registry Number

  • 68041-18-9

Related Registry Number

  • 71839-05-9 (Parent)

System Generated Number

  • 0068041189

Molecular Formulas

Molecular Formula

  • C21-H13-O4-S.Na

Molecular Formula Fragments

  • C21-H13-O4-S
  • COMPONENT
  • Na

Structure Descriptors

InChI

1S/C21H14O4S.Na/c22-26(23,24)25-12-19-16-7-2-1-6-15(16)17-10-8-13-4-3-5-14-9-11-18(19)21(17)20(13)14;/h1-11H,12H2,(H,22,23,24);/q;+1/p-1

InChIKey

PKUVMANQANSWIU-UHFFFAOYSA-M

Smiles

[Na+].[O-]S(=O)(=O)OCc1c2ccccc2c3ccc4cccc5ccc1c3c45