Molecule ID: 125181

IUPAC Name: 3,5-dioxooctanedioic acid

Description: The molecule is an alpha,omega-dicarboxylic acid that is suberic acid which oxo groups replace the hydrogens at positions 3 and 5. It is an abnormal metabolite of the tyrosine metabolic pathway and a marker for type 1 tyrosinaemia. It has a role as a human metabolite. It is an alpha,omega-dicarboxylic acid and a beta-diketone.

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

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

InChI: InChI=1S/C8H10O6/c9-5(1-2-7(11)12)3-6(10)4-8(13)14/h1-4H2,(H,11,12)(H,13,14)

Molecular Properties:
- Polar Surface Area: 109.0 Ų
- LogP: -1.1