Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10420770

Structure

InChI Key PCINQRFLHHIVBS-OWOJBTEDSA-N
Smiles FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)COC(=O)C=CC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChI
InChI=1S/C20H6F30O4/c21-7(22,9(25,26)11(29,30)13(33,34)15(37,38)17(41,42)19(45,46)47)3-53-5(51)1-2-6(52)54-4-8(23,24)10(27,28)12(31,32)14(35,36)16(39,40)18(43,44)20(48,49)50/h1-2H,3-4H2/b2-1+

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H6F30O4
Molecular Weight 879.98
AlogP 9.38
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 16.0
Polar Surface Area 52.6
Heavy Atoms 54.0

Cross References

Resources Reference
CAS NUMBER 24120-18-1
NORMAN SUSDAT
PubChem 5708999
ChemSpider 2017272.0