Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID40880484

Structure

InChI Key RPIANCZCOWLFSM-UHFFFAOYSA-N
Smiles FC(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)(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)C(F)(F)F
InChI
InChI=1S/C20HF41O6/c21-1(2(22,23)24)62-16(52,53)4(27,10(35,36)37)64-18(56,57)6(29,12(41,42)43)66-20(60,61)8(31,14(47,48)49)67-19(58,59)7(30,13(44,45)46)65-17(54,55)5(28,11(38,39)40)63-15(50,51)3(25,26)9(32,33)34/h1H

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H1F41O6
Molecular Weight 1115.91
AlogP 12.84
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 18.0
Polar Surface Area 55.38
Heavy Atoms 67.0

Cross References

Resources Reference
CAS NUMBER 55154-18-2
NORMAN SUSDAT
PubChem 123535
ChemSpider 110129.0