Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30880216

Structure

InChI Key VOAMXAGBQIGIEI-UHFFFAOYSA-N
Smiles FC(=O)C(F)(OC(F)(F)C(F)(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)C(F)(F)F
InChI
InChI=1S/C18F36O6/c19-1(55)2(20,8(27,28)29)56-15(47,48)4(23,10(33,34)35)58-17(51,52)6(25,12(39,40)41)60-18(53,54)7(26,13(42,43)44)59-16(49,50)5(24,11(36,37)38)57-14(45,46)3(21,22)9(30,31)32

Physicochemical Descriptors

Property Name Value
Molecular Formula C18F36O6
Molecular Weight 995.91
AlogP 10.87
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 16.0
Polar Surface Area 63.22
Heavy Atoms 60.0

Cross References

Resources Reference
CAS NUMBER 13252-15-8
NORMAN SUSDAT
PubChem 123299
ChemSpider 109905.0