Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 85WC99KMT2
EPA CompTox DTXSID9069267

Structure

InChI Key LOTWRKOXHCMWDB-UHFFFAOYSA-N
Smiles OCCN(CCO)C(=O)c1ccccc1
InChI
InChI=1S/C11H15NO3/c13-8-6-12(7-9-14)11(15)10-4-2-1-3-5-10/h1-5,13-14H,6-9H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H15N1O3
Molecular Weight 209.11
AlogP 0.11
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 60.77
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 58566-44-2
NORMAN SUSDAT
FDA SRS 85WC99KMT2
PubChem 94109
ChemSpider 83574.0