Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID5072802

Structure

InChI Key JZJILZTVTMMGAR-UHFFFAOYSA-N
Smiles CCCCOC(=O)C(Cl)(Cl)C(Cl)=C(Cl)Cl
InChI
InChI=1S/C8H9Cl5O2/c1-2-3-4-15-7(14)8(12,13)5(9)6(10)11/h2-4H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H9Cl5O2
Molecular Weight 311.9
AlogP 4.39
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 26.3
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 75147-20-5
NORMAN SUSDAT
PubChem 92393
ChemSpider 83415.0