Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 6MU15P9EJN
EPA CompTox DTXSID2044630

Structure

InChI Key YSIGVPOSKQLNTO-UHFFFAOYSA-N
Smiles FC(=O)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
InChI
InChI=1S/C9F18O3/c10-1(28)2(11,5(15,16)17)29-9(26,27)4(14,7(21,22)23)30-8(24,25)3(12,13)6(18,19)20

Physicochemical Descriptors

Property Name Value
Molecular Formula C9F18O3
Molecular Weight 497.96
AlogP 5.36
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 7.0
Polar Surface Area 35.53
Heavy Atoms 30.0

Cross References

Resources Reference
CAS NUMBER 2641-34-1
NORMAN SUSDAT
FDA SRS 6MU15P9EJN
PubChem 102863
ChemSpider 92921.0