Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID80222248

Structure

InChI Key VLTJQHYMIFWMOD-UHFFFAOYSA-N
Smiles Clc1ccccc1C(=O)C(Cl)(Cl)Cl
InChI
InChI=1S/C8H4Cl4O/c9-6-4-2-1-3-5(6)7(13)8(10,11)12/h1-4H

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H4Cl4O1
Molecular Weight 255.9
AlogP 3.89
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 17.07
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 71964-98-2
NORMAN SUSDAT
PubChem 3036771
ChemSpider 20088009.0