Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID9060158

Structure

InChI Key SJMLNDPIJZBEKY-UHFFFAOYSA-N
Smiles CCOC(=O)C(Cl)(Cl)Cl
InChI
InChI=1S/C4H5Cl3O2/c1-2-9-3(8)4(5,6)7/h2H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C4H5Cl3O2
Molecular Weight 189.94
AlogP 1.92
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 26.3
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 515-84-4
NORMAN SUSDAT
PubChem 10588
ChemSpider 21169510.0