Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID40880520

Structure

InChI Key CBUWIAZYOKAVDV-UHFFFAOYSA-N
Smiles FC(F)(F)C(F)(OC1(F)OC(F)(C(F)(F)F)C(F)(F)OC1(F)C(F)(F)F)C(=O)C(F)(OC1(F)OC(F)(C(F)(F)F)C(F)(F)OC1(F)C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C17F30O7/c18-2(8(24,25)26,49-16(46)6(22,12(36,37)38)51-14(42,43)4(20,53-16)10(30,31)32)1(48)3(19,9(27,28)29)50-17(47)7(23,13(39,40)41)52-15(44,45)5(21,54-17)11(33,34)35

Physicochemical Descriptors

Property Name Value
Molecular Formula C17F30O7
Molecular Weight 885.92
AlogP 8.48
Hydrogen Bond Acceptor 7.0
Number of Rotational Bond 6.0
Polar Surface Area 72.45
Heavy Atoms 54.0

Cross References

Resources Reference
CAS NUMBER 61097-96-9
NORMAN SUSDAT
PubChem 6454118
ChemSpider 4956454.0