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Benzo[a]pyrene-9,10-oxide

PropertiesImage
MNX_IDMNXM7106 Image of MNXM7106
referencechebi:34564
formulaC20H12O
global charge0
mol weight268.315
InChIKeyGOEJUYABKOTLJA-UHFFFAOYSA-N
InChIInChI=1S/C20H12O/c1-2-11-4-5-13-10-14-7-9-16-20(21-16)19(14)15-8-6-12(3-1)17(11)18(13)15/h1-10,16,20H
SMILESC1=CC2=CC=C3C4=C2C(=C1)C=CC4=CC1=C3C2OC2C=C1
MNX internals
InChI (mnx)InChI=1/C20H12O/c1-2-11-4-5-13-10-14-7-9-16-20(21-16)19(14)15-8-6-12(3-1)17(11)18(13)15/h1-10,16,20H/t16?,20? Image of MNXM7106
SMILES (mnx)[CH:1]1=[CH:2][C:11]2=[CH:4][CH:5]=[C:13]3[CH:10]=[C:14]4[CH:7]=[CH:9][CH:16]5[CH:20]([C:19]4=[C:15]4[CH:8]=[CH:6][C:12](=[CH:3]1)[C:17]2=[C:18]34)[O:21]5
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)3
in models (compartimentalized) 3
Similar chemical compounds in external resources
IdentifierDescription

seed.compound:cpd10546
seedM:cpd10546
CHEBI:34564
chebi:34564
kegg.compound:C14849
keggC:C14849
GOEJUYABKOTLJA-UHFFFAOYSA-N 		Benzo[a]pyrene-9,10-oxide
Benzo[a]pyrene-9,10-epoxide

bigg.metabolite:C14849
biggM:C14849
GOEJUYABKOTLJA-UHFFFAOYSA-N 		Benzo[a]pyrene-9,10-oxide

vmhM:C14849
vmhmetabolite:C14849
GOEJUYABKOTLJA-UHFFFAOYSA-N 		Benzo[a]pyrene-9,10-oxide
4-oxahexacyclo[11.6.2.0²,⁸.0³,⁵.0¹⁰,²⁰.0¹⁷,²¹]henicosa-1(20),2(8),6,9,11,13(21),14,16,18-nonaene
hmdb:HMDB0060090
GOEJUYABKOTLJA-UHFFFAOYSA-N 		Benzo[a]pyrene-9,10-oxide
4-oxahexacyclo[11.6.2.0²,⁸.0³,⁵.0¹⁰,²⁰.0¹⁷,²¹]henicosa-1(20),2(8),6,9,11,13(21),14,16,18-nonaene
Benzo(a)pyrene 9,10-oxide
Benzo(a)pyrene 9,10-oxide, (+-)-isomer
Benzo[a]pyrene-9,10-epoxide
benzo(a)pyrene 9,10-oxide

hmdb:HMDB60090
biggM:M_C14849
keggC:M_C14849
seedM:M_cpd10546
vmhM:M_C14849 		secondary/obsolete/fantasy identifier