Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID40881138

Structure

InChI Key QAXVXGRPJJMLJF-UHFFFAOYSA-N
Smiles FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC1CO1
InChI
InChI=1S/C15H5F25O/c16-4(17,1-3-2-41-3)5(18,19)6(20,21)7(22,23)8(24,25)9(26,27)10(28,29)11(30,31)12(32,33)13(34,35)14(36,37)15(38,39)40/h3H,1-2H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H5F25O1
Molecular Weight 675.99
AlogP 8.33
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 12.0
Polar Surface Area 12.53
Molecular species None
Aromatic Rings 0.0
Heavy Atoms 41.0

Cross References

Resources Reference
CAS NUMBER 94158-66-4
NORMAN SUSDAT
PubChem 5744280
ChemSpider 4675728.0