Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 1EN403O0KH
EPA CompTox DTXSID0063814

Structure

InChI Key XYQXGZLLGNQFSL-UHFFFAOYSA-N
Smiles COC(=O)c1c(C#N)c(Cl)c(Cl)c(Cl)c1Cl
InChI
InChI=1S/C9H3Cl4NO2/c1-16-9(15)4-3(2-14)5(10)7(12)8(13)6(4)11/h1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H3Cl4N1O2
Molecular Weight 296.89
AlogP 3.96
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 1.0
Polar Surface Area 50.09
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 5358-06-5
NORMAN SUSDAT
FDA SRS 1EN403O0KH
PubChem 79319
ChemSpider 71639.0