Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 3Y74433ZXI
EPA CompTox DTXSID0051784

Structure

InChI Key JLNGEXDJAQASHD-UHFFFAOYSA-N
Smiles CCN(CC)C(=O)c1ccccc1
InChI
InChI=1S/C11H15NO/c1-3-12(4-2)11(13)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H15N1O1
Molecular Weight 177.12
AlogP 2.17
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 20.31
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 1696-17-9
NORMAN SUSDAT
FDA SRS 3Y74433ZXI
PubChem 15542
ChemSpider 14786.0