Keyword(s): Human Metabolites
Molecule Category Free-form
UNII B4DUM9T23F
EPA CompTox DTXSID50880495

Structure

InChI Key ADXLBHULARLUSE-UHFFFAOYSA-N
Smiles FC(C(F)(F)F)C(F)(F)OCC=C
InChI
InChI=1S/C6H6F6O/c1-2-3-13-6(11,12)4(7)5(8,9)10/h2,4H,1,3H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H6F6O1
Molecular Weight 208.03
AlogP 2.68
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 9.23
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 59158-81-5
NORMAN SUSDAT
FDA SRS B4DUM9T23F
PubChem 100972
ChemSpider 91224.0