Molecule ID: 443963

IUPAC Name: 2-chloro-3-oxohexanedioic acid

Description: The molecule is an oxo dicarboxylic acid that is adipic acid which is substituted by a chloro group at position 2 and by an oxo group at position 3. It has a role as a bacterial metabolite. It is an organochlorine compound and an oxo dicarboxylic acid. It derives from an adipic acid. It is a conjugate acid of a 2-chloro-3-oxoadipate.

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

SELFIES: [O][=C][Branch1][C][O][C][C][C][=Branch1][C][=O][C][Branch1][C][Cl][C][=Branch1][C][=O][O]

InChI: InChI=1S/C6H7ClO5/c7-5(6(11)12)3(8)1-2-4(9)10/h5H,1-2H2,(H,9,10)(H,11,12)

Molecular Properties:
- Polar Surface Area: 91.7 Ų
- LogP: -0.2