Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10181319

Structure

InChI Key ATMAFOGHBMIGMV-UHFFFAOYSA-N
Smiles ClC(Cl)(Cl)C(=O)OCc1ccccc1
InChI
InChI=1S/C9H7Cl3O2/c10-9(11,12)8(13)14-6-7-4-2-1-3-5-7/h1-5H,6H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H7Cl3O2
Molecular Weight 251.95
AlogP 3.1
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 26.3
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 26827-38-3
NORMAN SUSDAT
PubChem 96078
ChemSpider 86724.0