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Substance Name: Bpde-III
RN: 66212-61-1
InChIKey: VAHKPYXMVVSHGS-JWQSRSOLSA-N

Classification Code

  • Mutation Data

Molecular Formula

  • C20-H14-O3

Molecular Weight

  • 302.328
 
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Names and Synonyms

Name of Substance

  • Bpde-III

Synonyms

  • (+-)-9beta,10alpha-Dihydroxy-7beta,8beta-epoxy-7,8,9,10-tetrahydrobenzo(a)pyrene
  • (+-)-anti-BPDE-III
  • 9r,10t-Dihydroxy-7c,8c-oxy-7,8,9,10-tetrahydrobenzo(a)pyrene
  • Benzo(a)pyrene, 7,8,9,10-tetahydro-9-alpha,10-beta-dihydroxy-7-beta,8-beta-epoxy-, (+-)-
  • Benzo(a)pyrene-9,10-diol-7,8-epoxide, anti
  • Bpde III
  • Bpde-III

Systematic Names

  • Benzo(10,11)chryseno(1,2-b)oxirene-8,9-diol, 6b,7a,8,9-tetrahydro-, (6b-alpha,7a-alpha,8-beta,9-alpha)-
  • Benzo(10,11)chryseno(1,2-b)oxirene-8,9-diol, 6b,7a,8,9-tetrahydro-, (6bR,7aS,8S,9R)-rel-

Registry Numbers

CAS Registry Number

  • 66212-61-1

Other Registry Number

  • 68366-05-2

System Generated Number

  • 0066212611

Structure Descriptors

InChI

1S/C20H14O3/c21-17-16-12-7-6-10-3-1-2-9-4-5-11(15(12)14(9)10)8-13(16)19-20(23-19)18(17)22/h1-8,17-22H/t17-,18+,19?,20+/m0/s1

InChIKey

VAHKPYXMVVSHGS-JWQSRSOLSA-N

Smiles

c12c(cc3c4c5c(ccc14)cccc5cc3)[C@@H]1[C@H](O1)[C@@H]([C@H]2O)O