Keyword(s): Human Metabolites
Molecule Category Free-form
UNII XK91WUM2NS
EPA CompTox DTXSID4059041

Structure

InChI Key KCZRCYBAYWJVGD-UHFFFAOYSA-N
Smiles CCN(CC)c1ccc(C=O)c(C)c1
InChI
InChI=1S/C12H17NO/c1-4-13(5-2)12-7-6-11(9-14)10(3)8-12/h6-9H,4-5H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H17N1O1
Molecular Weight 191.13
AlogP 2.65
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 20.31
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 92-14-8
NORMAN SUSDAT
FDA SRS XK91WUM2NS
PubChem 66695
ChemSpider 60061.0