Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30885100

Structure

InChI Key QWHCTYYBLDCYIT-UHFFFAOYSA-N
Smiles Clc1ccc(COC(=O)C(=O)OCc2ccc(Cl)cc2)cc1
InChI
InChI=1S/C16H12Cl2O4/c17-13-5-1-11(2-6-13)9-21-15(19)16(20)22-10-12-3-7-14(18)8-4-12/h1-8H,9-10H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H12Cl2O4
Molecular Weight 338.01
AlogP 3.78
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 4.0
Polar Surface Area 52.6
Heavy Atoms 22.0

Cross References

Resources Reference
CAS NUMBER 19829-42-6
NORMAN SUSDAT
PubChem 14251073
ChemSpider 10618391.0