Keyword(s): Human Metabolites
Molecule Category Free-form
UNII NS92Z2IS34
EPA CompTox DTXSID50166100

Structure

InChI Key KTOBUCHVPBPHMK-UHFFFAOYSA-N
Smiles CCOC(=O)c1cccc(n1)C(=O)OCC
InChI
InChI=1S/C11H13NO4/c1-3-15-10(13)8-6-5-7-9(12-8)11(14)16-4-2/h5-7H,3-4H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H13N1O4
Molecular Weight 223.08
AlogP 1.44
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 4.0
Polar Surface Area 65.49
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 15658-60-3
NORMAN SUSDAT
FDA SRS NS92Z2IS34
PubChem 254510
ChemSpider 223084.0