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

ChEBI IDCHEBI:87752
ChEBI Namebenzo[a]pyrene-7,8-dione
Stars
ASCII Namebenzo[a]pyrene-7,8-dione
DefinitionAn 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.
Last Modified3 September 2015
SubmitterBijay
DownloadsMolfile
FormulaC20H10O2
Net Charge0
Average Mass282.298
Monoisotopic Mass282.06808
SMILESO=c1ccc2c(cc3ccc4cccc5ccc2c3c45)c1=O
InChIInChI=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
InChIKeyCRYMJHJFLJAFNU-UHFFFAOYSA-N
Roles Classification
Biological Roles:
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.
xenobiotic metabolite  Any metabolite produced by metabolism of a xenobiotic compound.
ChEBI Ontology
Outgoing Relation(s)
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
Synonyms  Source
benzo(a)pyrene-7,8-dioneChemIDplus
benzo(a)pyrene-7,8-quinoneChemIDplus
benzo[a]pyrene-7,8-quinoneChEBI
BPQChEBI
BaP-7,8-dioneChEBI
Registry NumbersSources
Reaxys:3551534Reaxys
CAS:65199-11-3ChemIDplus
Citations