Keyword(s): Human Metabolites
Molecule Category Free-form
UNII CEE8M2FJ64
EPA CompTox DTXSID20178018

Structure

InChI Key IIKHONWHFIKUQV-UHFFFAOYSA-N
Smiles CCOC(=O)c1cccn1C
InChI
InChI=1S/C8H11NO2/c1-3-11-8(10)7-5-4-6-9(7)2/h4-6H,3H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H11N1O2
Molecular Weight 153.08
AlogP 1.2
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 31.23
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 23466-27-5
NORMAN SUSDAT
FDA SRS CEE8M2FJ64
PubChem 90112
ChemSpider 81348.0