Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10880471

Structure

InChI Key OKXFOOHGEWKLIY-UHFFFAOYSA-N
Smiles C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(C(F)(F)F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C1OC1
InChI
InChI=1S/C20H5F35O/c21-4(22,1-3-2-56-3)6(24,25)8(28,29)10(32,33)12(36,37)14(40,41)16(44,45)18(48,49)17(46,47)15(42,43)13(38,39)11(34,35)9(30,31)7(26,27)5(23,19(50,51)52)20(53,54)55/h3H,1-2H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H5F35O1
Molecular Weight 925.98
AlogP 11.5
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 16.0
Polar Surface Area 12.53
Molecular species None
Aromatic Rings 0.0
Heavy Atoms 56.0

Cross References

Resources Reference
CAS NUMBER 54009-79-9
NORMAN SUSDAT
PubChem 5743511
ChemSpider 4675372.0