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Substance Name: Benzo(a)pyrene-7,8-diol, 7,8,9,10-tetrahydro-1-nitro-, dibenzoate (ester), trans-
RN: 120028-82-2
InChIKey: GXBIJNSPOSRAJJ-NYDCQLBNSA-N

Molecular Formula

  • C34-H23-N-O6

Molecular Weight

  • 541.557
 
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Names and Synonyms

  • Benzo(a)pyrene-7,8-diol, 7,8,9,10-tetrahydro-1-nitro-, dibenzoate (ester), trans-

Registry Numbers

CAS Registry Number

  • 120028-82-2

Other Registry Number

  • 151418-25-6

System Generated Number

  • 0120028822

Structure Descriptors

InChI

1S/C34H23NO6/c36-33(21-7-3-1-4-8-21)40-29-18-16-24-25-14-15-26-28(35(38)39)17-13-20-11-12-23(31(25)30(20)26)19-27(24)32(29)41-34(37)22-9-5-2-6-10-22/h1-15,17,19,29,32H,16,18H2/t29-,32-/m0/s1

InChIKey

GXBIJNSPOSRAJJ-NYDCQLBNSA-N

Smiles

c12c(cc3ccc4ccc(c5ccc1c3c45)[N+](=O)[O-])[C@@H]([C@H](CC2)OC(c1ccccc1)=O)OC(c1ccccc1)=O