Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID00880243

Structure

InChI Key NOCLWIPRQIWFMR-UHFFFAOYSA-N
Smiles FC(OC(F)(F)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C14HF29O4/c15-1(2(16,17)18)44-12(38,39)4(21,8(27,28)29)46-14(42,43)6(23,10(33,34)35)47-13(40,41)5(22,9(30,31)32)45-11(36,37)3(19,20)7(24,25)26/h1H

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H1F29O4
Molecular Weight 783.94
AlogP 9.16
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 12.0
Polar Surface Area 36.92
Heavy Atoms 47.0

Cross References

Resources Reference
CAS NUMBER 26738-51-2
NORMAN SUSDAT
PubChem 117327
ChemSpider 104848.0