Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20233050

Structure

InChI Key LLPBXFSEYUYFDS-UHFFFAOYSA-N
Smiles FC(F)(Cl)C(F)(F)C(=O)OCC=C
InChI
InChI=1S/C6H5ClF4O2/c1-2-3-13-4(12)5(8,9)6(7,10)11/h2H,1,3H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H5Cl1F4O2
Molecular Weight 219.99
AlogP 2.18
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 26.3
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 84145-21-1
NORMAN SUSDAT
PubChem 3019710
ChemSpider 2286811.0