Molecule ID: 15134

IUPAC Name: 2,2-dichloro-N-[8-[(2,2-dichloroacetyl)amino]octyl]acetamide

Description: The molecule is a carboxamide that is 1,8-diaminooctane in which a hydrogen attached to each of the amino groups has been replaced by a dichloroacetyl group. Inhibitor of aldehyde dehydrogenase 1a2 (ALDH1a2). Inhibits the biosynthesis of retinoic acid from retinol in neonatal and adult murine testis. It down-regulates sex related genes in zebrafish. It has a role as an EC 1.2.1.3 [aldehyde dehydrogenase (NAD(+))] inhibitor. It is an organochlorine compound and a secondary carboxamide. It derives from a dichloroacetic acid and a 1,8-diaminooctane.

SMILES: OC(=NCCCCCCCCN=C(O)C(Cl)Cl)C(Cl)Cl

SELFIES: [O][C][=Branch2][Ring1][Ring2][=N][C][C][C][C][C][C][C][C][N][=C][Branch1][C][O][C][Branch1][C][Cl][Cl][C][Branch1][C][Cl][Cl]

InChI: InChI=1S/C12H20Cl4N2O2/c13-9(14)11(19)17-7-5-3-1-2-4-6-8-18-12(20)10(15)16/h9-10H,1-8H2,(H,17,19)(H,18,20)

Molecular Properties:
- Polar Surface Area: 58.2 Ų
- LogP: 4.1