Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 520BW6FQ5U
EPA CompTox DTXSID0073118

Structure

InChI Key DFUYAWQUODQGFF-UHFFFAOYSA-N
Smiles C(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C
InChI
InChI=1S/C6H5F9O/c1-2-16-6(14,15)4(9,10)3(7,8)5(11,12)13/h2H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H5F9O1
Molecular Weight 264.02
AlogP 3.45
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 9.23
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 163702-05-4
NORMAN SUSDAT
FDA SRS 520BW6FQ5U
PubChem 206000
ChemSpider 178496.0