Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 9SN2XYH3EJ
EPA CompTox DTXSID9059882

Structure

InChI Key JVHJRIQPDBCRRE-UHFFFAOYSA-N
Smiles CCOC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChI
InChI=1S/C6H5F7O2/c1-2-15-3(14)4(7,8)5(9,10)6(11,12)13/h2H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H5F7O2
Molecular Weight 242.02
AlogP 2.38
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 26.3
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 356-27-4
NORMAN SUSDAT
FDA SRS 9SN2XYH3EJ
PubChem 9644
ChemSpider 9267.0