benzo[a]pyrene-7,8-dione (CHEBI:87752)

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ChEBI Name	benzo[a]pyrene-7,8-dione

ChEBI ID	CHEBI:87752

ChEBI ASCII Name	benzo[a]pyrene-7,8-dione

Definition	An o-quinone resulting from the formal oxidation of both of the hydroxy groups of benzo[a]pyrene-cis-7,8-dihydrodiol. Benzo[a]pyrene-7,8-dione is a metabolite of the widespread carcinogen benzo[a]pyrene.

Stars	This entity has been manually annotated by the ChEBI Team.

Submitter	Bijay

Supplier Information

Download	Molfile XML SDF

Formula

C20H10O2

Net Charge

Average Mass

282.293

Monoisotopic Mass

282.06808

InChI

InChI=1S/C20H10O2/c21-17-9-8-14-15-7-6-12-3-1-2-11-4-5-13(19(15)18(11)12)10-16(14)20(17)22/h1-10H

InChIKey

CRYMJHJFLJAFNU-UHFFFAOYSA-N

SMILES

C12=C3C4=CC=C1C=CC=C2C=CC3=C5C(=C4)C(C(C=C5)=O)=O

Roles Classification
Biological Role(s):	xenobiotic metabolite Any metabolite produced by metabolism of a xenobiotic compound. genotoxin A role played by a chemical compound to induce direct or indirect DNA damage. Such damage can potentially lead to the formation of a malignant tumour, but DNA damage does not lead inevitably to the creation of cancerous cells.

ChEBI Ontology
Outgoing	benzo[a]pyrene-7,8-dione (CHEBI:87752) has functional parent benzo[a]pyrene-cis-7,8-dihydrodiol (CHEBI:81626) benzo[a]pyrene-7,8-dione (CHEBI:87752) has parent hydride benzo[a]pyrene (CHEBI:29865) benzo[a]pyrene-7,8-dione (CHEBI:87752) has role genotoxin (CHEBI:50902) benzo[a]pyrene-7,8-dione (CHEBI:87752) has role xenobiotic metabolite (CHEBI:76206) benzo[a]pyrene-7,8-dione (CHEBI:87752) is a orthoquinones (CHEBI:25622) benzo[a]pyrene-7,8-dione (CHEBI:87752) is a pyrenes (CHEBI:59659)

IUPAC Name

benzo[pqr]tetraphene-7,8-dione

Last Modified

03 September 2015