Keyword(s): Human Metabolites
Molecule Category Free-form
UNII YJ4QTG42UK
EPA CompTox DTXSID0068151

Structure

InChI Key GPCCXIVDZANEJZ-UHFFFAOYSA-N
Smiles CCN(CCOC(=O)C)c1ccccc1
InChI
InChI=1S/C12H17NO2/c1-3-13(9-10-15-11(2)14)12-7-5-4-6-8-12/h4-8H,3,9-10H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H17N1O2
Molecular Weight 207.13
AlogP 2.08
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 5.0
Polar Surface Area 29.54
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 38954-40-4
NORMAN SUSDAT
FDA SRS YJ4QTG42UK
PubChem 113382
ChemSpider 101605.0