Molecule ID: 148386

IUPAC Name: 2-(5-carboxy-2-ethylpentoxy)carbonylbenzoic acid

Description: The molecule is a phthalic acid monoester resulting from the formal condensation of one of the carboxy gruops of phthalic acid with the hydroxy group of 5-(hydroxymethyl)heptanoic acid. It is a urinary metabolite of diethylhexyl phthalate. It has a role as a xenobiotic.

SMILES: CCC(CCCC(=O)O)COC(=O)c1ccccc1C(=O)O

SELFIES: [C][C][C][Branch1][=Branch2][C][C][C][C][=Branch1][C][=O][O][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O]

InChI: InChI=1S/C16H20O6/c1-2-11(6-5-9-14(17)18)10-22-16(21)13-8-4-3-7-12(13)15(19)20/h3-4,7-8,11H,2,5-6,9-10H2,1H3,(H,17,18)(H,19,20)

Molecular Properties:
- Polar Surface Area: 101.0 Ų
- LogP: 2.7