Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30880418

Structure

InChI Key POFXNOHVAKKASZ-UHFFFAOYSA-N
Smiles COC(=O)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
InChI
InChI=1S/C13H3F23O5/c1-38-2(37)3(14,7(19,20)21)39-12(33,34)5(17,9(25,26)27)41-13(35,36)6(18,10(28,29)30)40-11(31,32)4(15,16)8(22,23)24/h1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H3F23O5
Molecular Weight 675.96
AlogP 6.87
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 10.0
Polar Surface Area 53.99
Heavy Atoms 41.0

Cross References

Resources Reference
CAS NUMBER 39187-47-8
NORMAN SUSDAT
PubChem 142346
ChemSpider 125572.0