4,5-Dihydroxybenzo[a]pyrene

Properties Image MNX_ID MNXM10149 reference chebi:81630 formula C20H12O2 global charge 0 mol weight 284.314 InChIKey AFDHSXYOTGMEAP-UHFFFAOYSA-N InChI InChI=1S/C20H12O2/c21-19-15-7-3-5-11-8-9-14-13-6-2-1-4-12(13)10-16(20(19)22)18(14)17(11)15/h1-10,21-22H SMILES OC1=C(O)C2=CC3=C(C=CC=C3)C3=CC=C4C=CC=C1C4=C23 MNX internals InChI (mnx) InChI=1/C20H12O2/c21-19-15-7-3-5-11-8-9-14-13-6-2-1-4-12(13)10-16(20(19)22)18(14)17(11)15/h1-10,21-22H SMILES (mnx) [CH:1]1=[CH:2][CH:6]=[C:13]2[C:12](=[CH:4]1)[CH:10]=[C:16]1[C:18]3=[C:17]4[C:11](=[CH:8][CH:9]=[C:14]23)[CH:5]=[CH:3][CH:7]=[C:15]4[C:19]([OH:21])=[C:20]1[OH:22]

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 3 in models (compartimentalized) 3