Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50936946

Structure

InChI Key CGDWAVBBLJTVDO-UHFFFAOYSA-N
Smiles O=C(OC(=O)C=1C(Cl)=CC=CC1Cl)C=2C(Cl)=CC=CC2Cl
InChI
InChI=1/C14H6Cl4O3/c15-7-3-1-4-8(16)11(7)13(19)21-14(20)12-9(17)5-2-6-10(12)18/h1-6H

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H6Cl4O3
Molecular Weight 361.91
AlogP 5.3
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 43.37
Heavy Atoms 21.0

Cross References

Resources Reference
CAS NUMBER 16442-10-7
NORMAN SUSDAT
PubChem 85423