Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID40382115

Structure

InChI Key YHMRYDXPCZSESQ-UHFFFAOYSA-N
Smiles COC(=O)C(F)(F)C(F)(F)Cl
InChI
InChI=1S/C4H3ClF4O2/c1-11-2(10)3(6,7)4(5,8)9/h1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C4H3Cl1F4O2
Molecular Weight 193.98
AlogP 1.63
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 26.3
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 127589-63-3
NORMAN SUSDAT
PubChem 2782496
ChemSpider 2062651.0