Molecule ID: 6781

IUPAC Name: diethyl benzene-1,2-dicarboxylate

Description: The molecule is the diethyl ester of benzene-1,2-dicarboxylic acid. It has a role as a teratogenic agent, a neurotoxin and a plasticiser. It is a phthalate ester, a diester and an ethyl ester.

SMILES: CCOC(=O)c1ccccc1C(=O)OCC

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

InChI: InChI=1S/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-8H,3-4H2,1-2H3

Molecular Properties:
- Polar Surface Area: 52.6 Ų
- LogP: 2.5