Keyword(s): Human Metabolites
Molecule Category Free-form
UNII FZ389J9CTV
EPA CompTox DTXSID00188610

Structure

InChI Key JSZYWIKNIZKJAN-UHFFFAOYSA-N
Smiles CCOC(=O)c1c(Cl)ccc(Cl)c1
InChI
InChI=1S/C9H8Cl2O2/c1-2-13-9(12)7-5-6(10)3-4-8(7)11/h3-5H,2H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H8Cl2O2
Molecular Weight 217.99
AlogP 3.17
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 26.3
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 35112-27-7
NORMAN SUSDAT
FDA SRS FZ389J9CTV
PubChem 123447
ChemSpider 110043.0