Molecule ID: 25245566

IUPAC Name: (2E,4E)-2-amino-5-chloro-6-oxohexa-2,4-dienoic acid

Description: The molecule is a muconic semialdehyde having amino and chloro substituents at positions 2 and 5 respectively. It has a role as a metabolite. It is a muconic semialdehyde, an organochlorine compound, an alpha,beta-unsaturated monocarboxylic acid and a non-proteinogenic alpha-amino acid. It is a tautomer of a 2-amino-5-chloro-cis,cis-muconate 6-semialdehyde zwitterion.

SMILES: N/C(=C/C=C(/Cl)C=O)C(=O)O

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

InChI: InChI=1S/C6H6ClNO3/c7-4(3-9)1-2-5(8)6(10)11/h1-3H,8H2,(H,10,11)/b4-1+,5-2+

Molecular Properties:
- Polar Surface Area: 80.4 Ų
- LogP: 0.5