Molecule ID: 437

IUPAC Name: 4-oxo-4-pyridin-3-ylbutanoic acid

Description: The molecule is a monocarboxylic acid that is succinic acid in which the hydroxy group of one of the carboxy groups is replaced by a pyridin-3-yl group. A byproduct of tobacco-specific N-nitrosamines generated by cytochrome P-450 which catalyzes methylnitrosaminopyridylbutanone hydroxylation, this nicotine metabolite is commonly found in the urine of smokers. It is a member of pyridines, a monocarboxylic acid and an aromatic ketone. It derives from a 4-oxo-4-(pyridin-3-yl)butanal. It is a conjugate acid of a 4-oxo-4-(pyridin-3-yl)butanoate.

SMILES: O=C(O)CCC(=O)c1cccnc1

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

InChI: InChI=1S/C9H9NO3/c11-8(3-4-9(12)13)7-2-1-5-10-6-7/h1-2,5-6H,3-4H2,(H,12,13)

Molecular Properties:
- Polar Surface Area: 67.3 Ų
- LogP: -0.1