Keyword(s): Human Metabolites
Molecule Category Free-form
UNII J8A3D7KH7W
EPA CompTox DTXSID60234304

Structure

InChI Key IQTNMFRCFNHMHF-UHFFFAOYSA-N
Smiles COC(=O)C(Cl)(Cl)C(=O)CCl
InChI
InChI=1S/C5H5Cl3O3/c1-11-4(10)5(7,8)3(9)2-6/h2H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C5H5Cl3O3
Molecular Weight 217.93
AlogP 1.14
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 43.37
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 85153-68-0
NORMAN SUSDAT
FDA SRS J8A3D7KH7W
PubChem 3020453
ChemSpider 2287341.0