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Substance Name: 6-Sulfooxymethylbenzo(a)pyrene
RN: 71839-05-9
UNII: 7BAG9DZK6J
InChIKey: WPJPSIKNQCJUCP-UHFFFAOYSA-N

Note

  • Metabolite of 6-hydroxymethylbenzo(a)pyrene.

Classification Code

  • Mutation Data

Molecular Formula

  • C21-H14-O4-S

Molecular Weight

  • 362.404
 
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Names and Synonyms

Name of Substance

  • 6-Sulfooxymethylbenzo(a)pyrene

Synonyms

  • 6-Sulfooxymethylbenzo(a)pyrene
  • CCRIS 5272
  • UNII-7BAG9DZK6J

Systematic Names

  • 6-Sulfooxymethylbenzo(a)pyrene
  • Benzo(a)pyrene-6-methanol, hydrogen sulfate

Registry Numbers

CAS Registry Number

  • 71839-05-9

FDA UNII

  • 7BAG9DZK6J

Related Registry Number

  • 68041-18-9 (hydrochloride salt)

System Generated Number

  • 0071839059

Structure Descriptors

InChI

1S/C21H14O4S/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)

InChIKey

WPJPSIKNQCJUCP-UHFFFAOYSA-N

Smiles

c1ccc2c(c3c4c(ccc5c4c(ccc5)cc3)c2c1)COS(O)(=O)=O