Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50188165

Structure

InChI Key JZRCRCFPVAXHHQ-UHFFFAOYSA-N
Smiles OC(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChI
InChI=1S/C11H5F17O2/c12-4(13,2-1-3(29)30)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)10(24,25)11(26,27)28/h1-2H2,(H,29,30)

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H5F17O2
Molecular Weight 492.0
AlogP 5.86
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 9.0
Polar Surface Area 37.3
Heavy Atoms 30.0

Cross References

Resources Reference
CAS NUMBER 34598-33-9
NORMAN SUSDAT
PubChem 2782413
ChemSpider 2062568.0