Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30379973

Structure

InChI Key LNZANUNVXAAVRW-UHFFFAOYSA-N
Smiles OCCCCCCC(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/C14H13F17O/c15-7(16,5-3-1-2-4-6-32)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)31/h32H,1-6H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H13F17O1
Molecular Weight 520.07
AlogP 6.94
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 12.0
Polar Surface Area 20.23
Heavy Atoms 32.0

Cross References

Resources Reference
CAS NUMBER 129794-54-3
NORMAN SUSDAT
PubChem 2776305
ChemSpider 2056624.0