Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID40381269

Structure

InChI Key OVBNEUIFHDEQHD-UHFFFAOYSA-N
Smiles OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChI
InChI=1S/C7H7F9O/c8-4(9,2-1-3-17)5(10,11)6(12,13)7(14,15)16/h17H,1-3H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H7F9O1
Molecular Weight 278.04
AlogP 3.23
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 20.23
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 83310-97-8
NORMAN SUSDAT
PubChem 2779091
ChemSpider 2059327.0