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Substance Name: Benzo(e)pyrene-4,5-diol, 4,5-dihydro-1-nitro-, trans- (9CI)
RN: 114454-59-0
InChIKey: PFQODMFXFIFECF-PMACEKPBSA-N

Classification Code

  • Mutation Data

Molecular Formula

  • C20-H13-N-O4

Molecular Weight

  • 331.326
 
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Names and Synonyms

Synonyms

  • CCRIS 1530
  • trans-4,5-Dihydroxy-1-nitro-4,5-dihydrobenzo(e)pyrene

Systematic Names

  • Benzo(e)pyrene-4,5-diol, 4,5-dihydro-1-nitro-, trans- (9CI)
  • trans-4,5-Dihydroxy-1-nitro-4,5-dihydrobenzo(e)pyrene

Registry Numbers

CAS Registry Number

  • 114454-59-0

System Generated Number

  • 0114454590

Structure Descriptors

InChI

1S/C20H13NO4/c22-19-13-7-3-6-11-10-4-1-2-5-12(10)17-15(21(24)25)9-8-14(20(19)23)18(17)16(11)13/h1-9,19-20,22-23H/t19-,20-/m0/s1

InChIKey

PFQODMFXFIFECF-PMACEKPBSA-N

Smiles

c1cc(c2c3c(c4cccc5[C@@H]([C@H](c1c2c45)O)O)cccc3)[N+](=O)[O-]