Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20880568

Structure

InChI Key FYPAMSWJAKTIGA-UHFFFAOYSA-N
Smiles C(O)C(O)CC(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
InChI
InChI=1S/C12H7F19O2/c13-4(14,1-3(33)2-32)6(16,17)8(20,21)10(24,25)9(22,23)7(18,19)5(15,11(26,27)28)12(29,30)31/h3,32-33H,1-2H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H7F19O2
Molecular Weight 544.01
AlogP 5.37
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 9.0
Polar Surface Area 40.46
Heavy Atoms 33.0

Cross References

Resources Reference
CAS NUMBER 67824-44-6
NORMAN SUSDAT
PubChem 3017791
ChemSpider 2285453.0