Keyword(s): Human Metabolites
Molecule Category Free-form
UNII MB3OGR64IN
EPA CompTox DTXSID5041011

Structure

InChI Key RQHMQURGSQBBJY-UHFFFAOYSA-N
Smiles ClC(Cl)C(=O)OC(=O)C(Cl)Cl
InChI
InChI=1S/C4H2Cl4O3/c5-1(6)3(9)11-4(10)2(7)8/h1-2H

Physicochemical Descriptors

Property Name Value
Molecular Formula C4H2Cl4O3
Molecular Weight 237.88
AlogP 1.66
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 43.37
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 4124-30-5
NORMAN SUSDAT
FDA SRS MB3OGR64IN
PubChem 77772
ChemSpider 70169.0