Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50880415

Structure

InChI Key HMXSIEIEXLGIET-UHFFFAOYSA-N
Smiles C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C1CO1
InChI
InChI=1S/C11H5F17O/c12-4(13,1-3-2-29-3)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)10(24,25)11(26,27)28/h3H,1-2H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H5F17O1
Molecular Weight 476.01
AlogP 5.78
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 8.0
Polar Surface Area 12.53
Heavy Atoms 29.0

Cross References

Resources Reference
CAS NUMBER 38565-53-6
NORMAN SUSDAT
PubChem 571982
ChemSpider 497333.0