Molecule ID: 104954

IUPAC Name: N-(1-methyl-6-phenylimidazo[4,5-b]pyridin-2-yl)hydroxylamine

Description: The molecule is an imidazopyridine that is 1H--imidazo[4,5-b]pyridine which is substituted at positions 1, 2, and 6 by methyl, hydoxyamino, and phenyl groups, respectively. The active metabolite of the dietary carcinogen PhIP. It has a role as a carcinogenic agent, a mutagen, a genotoxin, a human xenobiotic metabolite, a mouse metabolite, a rat metabolite and a neurotoxin. It is an imidazopyridine and a hydroxylamine. It derives from a PhIP.

SMILES: Cn1c(NO)nc2ncc(-c3ccccc3)cc21

SELFIES: [C][N][C][Branch1][Ring1][N][O][=N][C][=N][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][Ring1][P]

InChI: InChI=1S/C13H12N4O/c1-17-11-7-10(9-5-3-2-4-6-9)8-14-12(11)15-13(17)16-18/h2-8,18H,1H3,(H,14,15,16)

Molecular Properties:
- Polar Surface Area: 63.0 Ų
- LogP: 2.4