Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 5JJ8JJ46JA
EPA CompTox DTXSID10200973

Structure

InChI Key NCRFSIQSCLJDIC-UHFFFAOYSA-N
Smiles COC(=O)c1ccc(C(=O)OC)c(F)c1
InChI
InChI=1S/C10H9FO4/c1-14-9(12)6-3-4-7(8(11)5-6)10(13)15-2/h3-5H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H9F1O4
Molecular Weight 212.05
AlogP 1.4
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 2.0
Polar Surface Area 52.6
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 5292-47-7
NORMAN SUSDAT
FDA SRS 5JJ8JJ46JA
PubChem 79178
ChemSpider 71505.0