Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID00880465

Structure

InChI Key DIDOQTSWDGCVSY-UHFFFAOYSA-N
Smiles 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)C1OC1
InChI
InChI=1S/C16H5F27O/c17-4(18,1-3-2-44-3)6(20,21)8(24,25)10(28,29)12(32,33)14(36,37)13(34,35)11(30,31)9(26,27)7(22,23)5(19,15(38,39)40)16(41,42)43/h3H,1-2H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H5F27O1
Molecular Weight 725.99
AlogP 8.96
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 12.0
Polar Surface Area 12.53
Molecular species None
Aromatic Rings 0.0
Heavy Atoms 44.0

Cross References

Resources Reference
CAS NUMBER 54009-78-8
NORMAN SUSDAT
PubChem 5743510
ChemSpider 4675371.0