Keyword(s): Human Metabolites
Molecule Category Free-form
UNII MMH3W668W4
EPA CompTox DTXSID80194350

Structure

InChI Key ZESCSNXJAROIJS-UHFFFAOYSA-N
Smiles CCOC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChI
InChI=1S/C9H5F13O2/c1-2-24-3(23)4(10,11)5(12,13)6(14,15)7(16,17)8(18,19)9(20,21)22/h2H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H5F13O2
Molecular Weight 392.01
AlogP 4.29
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 26.3
Heavy Atoms 24.0

Cross References

Resources Reference
CAS NUMBER 41430-70-0
NORMAN SUSDAT
FDA SRS MMH3W668W4
PubChem 526468
ChemSpider 458968.0