Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 4UDK632LSJ
EPA CompTox DTXSID60146650

Structure

InChI Key UOZFONUAKNTHHC-UHFFFAOYSA-N
Smiles OCCC(CCO)(C#N)c1ccccc1
InChI
InChI=1S/C12H15NO2/c13-10-12(6-8-14,7-9-15)11-4-2-1-3-5-11/h1-5,14-15H,6-9H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H15N1O2
Molecular Weight 205.11
AlogP 1.21
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 64.25
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 10469-27-9
NORMAN SUSDAT
FDA SRS 4UDK632LSJ
PubChem 82647
ChemSpider 74582.0