Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10880416

Structure

InChI Key KVLHRMQNRDJRKW-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)CC1CO1
InChI
InChI=1S/C13H5F21O/c14-4(15,1-3-2-35-3)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)10(26,27)11(28,29)12(30,31)13(32,33)34/h3H,1-2H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H5F21O1
Molecular Weight 576.0
AlogP 7.06
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 10.0
Polar Surface Area 12.53
Molecular species None
Aromatic Rings 0.0
Heavy Atoms 35.0

Cross References

Resources Reference
CAS NUMBER 38565-54-7
NORMAN SUSDAT
PubChem 2776077
ChemSpider 2056401.0