Keyword(s): Human Metabolites
Molecule Category Free-form
UNII NIJ3H353YH
EPA CompTox DTXSID9046526

Structure

InChI Key XBLVHTDFJBKJLG-UHFFFAOYSA-N
Smiles CCOC(=O)c1cccnc1
InChI
InChI=1S/C8H9NO2/c1-2-11-8(10)7-4-3-5-9-6-7/h3-6H,2H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H9N1O2
Molecular Weight 151.06
AlogP 1.26
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 39.19
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 614-18-6
NORMAN SUSDAT
FDA SRS NIJ3H353YH
PubChem 69188
ChemSpider 62402.0