Molecule ID: 8035

IUPAC Name: hexane-2,5-dione

Description: The molecule is a diketone that is hexane substituted by oxo groups at positions 2 and 5. It is a toxic metabolite of hexane and of 2-hexanone It has a role as a human xenobiotic metabolite and a neurotoxin. It is a diketone and a methyl ketone. It derives from a hydride of a hexane.

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

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

InChI: InChI=1S/C6H10O2/c1-5(7)3-4-6(2)8/h3-4H2,1-2H3

Molecular Properties:
- Polar Surface Area: 34.1 Ų
- LogP: -0.3