Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60880224

Structure

InChI Key UKOJGDIRVHIDJM-UHFFFAOYSA-N
Smiles C(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F)C(O)COC(=O)C=C
InChI
InChI=1S/C21H9F31O3/c1-2-6(54)55-4-5(53)3-7(22,23)9(25,26)11(29,30)13(33,34)15(37,38)17(41,42)19(45,46)18(43,44)16(39,40)14(35,36)12(31,32)10(27,28)8(24,20(47,48)49)21(50,51)52/h2,5,53H,1,3-4H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H9F31O3
Molecular Weight 898.01
AlogP 9.92
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 17.0
Polar Surface Area 46.53
Heavy Atoms 55.0

Cross References

Resources Reference
CAS NUMBER 16083-78-6
NORMAN SUSDAT
PubChem 16204988
ChemSpider 17333251.0