Keyword(s): Human Metabolites
Molecule Category Free-form
UNII LD7D2MK3XQ
EPA CompTox DTXSID2068763

Structure

InChI Key DJMQEXDGIXFVSC-UHFFFAOYSA-N
Smiles CC(=C)C(=O)OCCC(F)(F)C(F)(F)F
InChI
InChI=1S/C8H9F5O2/c1-5(2)6(14)15-4-3-7(9,10)8(11,12)13/h1,3-4H2,2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H9F5O2
Molecular Weight 232.05
AlogP 2.69
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 26.3
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 52519-51-4
NORMAN SUSDAT
FDA SRS LD7D2MK3XQ
PubChem 104225
ChemSpider 94093.0