Molecule ID: 37993

IUPAC Name: 4-[butyl(nitroso)amino]butanoic acid

Description: The molecule is a nitrosamine that has butyl and 4-carboxybutyl substituents. It is the principal metabolite of the bladder carcinogen N-butyl-N-(4-hydroxybutyl)nitrosamine (BHBN-4). It has a role as a carcinogenic agent. It is a nitrosamine and a monocarboxylic acid. It derives from a N-butyl-N-(4-hydroxybutyl)nitrosamine.

SMILES: CCCCN(CCCC(=O)O)N=O

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

InChI: InChI=1S/C8H16N2O3/c1-2-3-6-10(9-13)7-4-5-8(11)12/h2-7H2,1H3,(H,11,12)

Molecular Properties:
- Polar Surface Area: 70.0 Ų
- LogP: 1.2