(E)-7,8-dihydrobenzo(a)pyrene-7,8-diol

Synonyms: "benzo(a)pyrene-trans-7,8-diol", "benzo(a)pyrene-trans-7,8-dihydrodiol", "trans-benzo(a)pyrene-7,8-dihydrodiol", "(E)-7,8-dihydrobenzo(a)pyrene-7,8-diol", "trans-7,8-dihydrobenzo(a)pyrene-7,8-diol", "trans-7,8-dihydro-7,8-dihydroxybenzo(a)pyrene", "trans-7,8-Dihydroxy-7,8-dihydro-benzo(a)pyrene", "(+-)-trans-BP 7,8-dihydrodiol", "(+)-benzo(a)pyrene-7,8-dihydrodiol","(+)-benzo(a)pyrene-7S,8S-dihydrodiol".

Source: (E)-7,8-dihydrobenzo(a)pyrene-7,8-diol is a metabolite of benzo(a)pyrene.

Identifiers:

IUPAC Name: (7S,8S)-7,8-dihydrobenzo[a]pyrene-7,8-diol
CAS Number: 57404-88-3
PubChem ID: 104853
InChiKey: YDXRLMMGARHIIC-PXNSSMCTSA-N
Canonical SMILES: C1=CC2=C3C(=C1)C=CC4=C3C(=CC5=C4C=CC(C5O)O)C=C2

Structural Properties:

Molecular Formula: C₂₀H₁₄O₂
Molecular Weight: 286.330

Pharmacophore Features:

Number of bond donors: 2
Number of bond acceptors: 2
Number of atoms different from hydrogen: 22

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3D structure (.sdf)
3D structure (.mol2)
3D structure (.pdb)
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Evidence Supporting This Chemical as an Endocrine Disruptor
TEDX List of Potential Endocrine Disruptors

van Lipzig MM, Vermeulen NP, Gusinu R, Legler J, Frank H, Seidel A, Meerman JH. 2005. Formation of estrogenic metabolites of benzo[a]pyrene and chrysene by cytochrome P450 activity and their combined and supra-maximal estrogenic activity. Environ Toxicol Pharmacol 19(1):41-55. DOI: 10.1016/j.etap.2004.03.010. URL: https://www.sciencedirect.com/science/article/pii/S1382668904001279.