Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID801000075

Structure

InChI Key VSKVRMXJKAFPSG-UHFFFAOYSA-N
Smiles O=C(OC=C)C(F)(F)C(F)(Cl)Cl
InChI
InChI=1/C5H3Cl2F3O2/c1-2-12-3(11)4(8,9)5(6,7)10/h2H,1H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C5H3Cl2F3O2
Molecular Weight 221.95
AlogP 2.41
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 26.3
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 78840-97-8
NORMAN SUSDAT
PubChem 3018794