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CHEBI:142244 - 11,12-epoxy-3-methylcholanthrene

ChEBI IDCHEBI:142244
ChEBI Name11,12-epoxy-3-methylcholanthrene
Stars
DefinitionAn organic heterohexacyclic compound that is 3-methylcholanthrene which has undergone epoxidation by the formal 1,2-addition of an oxygen atom to the double bond at the 11-12 position.
Last Modified18 September 2018
SubmitterGareth Owen
DownloadsMolfile
FormulaC21H16O
Net Charge0
Average Mass284.358
Monoisotopic Mass284.12012
SMILESCc1ccc2cc3c(c4c2c1CC4)C1OC1c1ccccc1-3
InChIInChI=1S/C21H16O/c1-11-6-7-12-10-17-14-4-2-3-5-15(14)20-21(22-20)19(17)16-9-8-13(11)18(12)16/h2-7,10,20-21H,8-9H2,1H3
InChIKeyLFYCWMXAEDCADG-UHFFFAOYSA-N
Roles Classification
Biological Role:
mutagen  An agent that increases the frequency of mutations above the normal background level, usually by interacting directly with DNA and causing it damage, including base substitution.
ChEBI Ontology
Outgoing Relation(s)
11,12-epoxy-3-methylcholanthrene (CHEBI:142244) has functional parent 3-methylcholanthrene (CHEBI:34342)
11,12-epoxy-3-methylcholanthrene (CHEBI:142244) has role mutagen (CHEBI:25435)
11,12-epoxy-3-methylcholanthrene (CHEBI:142244) is a epoxide (CHEBI:32955)
11,12-epoxy-3-methylcholanthrene (CHEBI:142244) is a organic heterohexacyclic compound (CHEBI:51914)
IUPAC Name 
9-methyl-1a,10,11,11c-tetrahydrocyclopenta[7,8]tetrapheno[5,6-b]oxirene
Synonyms  Source
9-methyl-1a,10,11,11c-tetrahydrobenzo[7,8]aceanthryleno[10,9-b]oxireneIUPAC
3-methylcholanthrene-11,12-epoxideChemIDplus
11,12-epoxy-11,12-dihydro-3-methylcholanthreneChEBI
11,12-dihydro-11,12-epoxy-3-methylcholanthreneChemIDplus
1a,10,11,11c-tetrahydro-9-methylbenz[7,8]aceanthryleno[9,10-b]oxireneNIST Chemistry WebBook
11,12-epoxy-3-methyl-1,2,11,12-tetrahydro-benzo[j]aceanthryleneChEBI
Registry NumbersSources
Reaxys:1392142Reaxys
CAS:3416-21-5ChemIDplus
CAS:3416-21-5NIST Chemistry WebBook
Citations