Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 46LG9K0Y24
EPA CompTox DTXSID40165849

Structure

InChI Key WIELTBTVQBNULW-UHFFFAOYSA-N
Smiles O=C(CN1CCOCC1)OCC(=O)c1ccccc1
InChI
InChI=1S/C14H17NO4/c16-13(12-4-2-1-3-5-12)11-19-14(17)10-15-6-8-18-9-7-15/h1-5H,6-11H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H17N1O4
Molecular Weight 263.12
AlogP 0.74
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 5.0
Polar Surface Area 55.84
Heavy Atoms 19.0

Cross References

Resources Reference
CAS NUMBER 15518-84-0
NORMAN SUSDAT
FDA SRS 46LG9K0Y24
PubChem 27362
ChemSpider 25461.0