Keyword(s): Human Metabolites
Molecule Category Free-form
UNII RW5EU98AZQ
EPA CompTox DTXSID9062489

Structure

InChI Key FQYYIPZPELSLDK-UHFFFAOYSA-N
Smiles CCOC(=O)c1ccccn1
InChI
InChI=1S/C8H9NO2/c1-2-11-8(10)7-5-3-4-6-9-7/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 2524-52-9
NORMAN SUSDAT
FDA SRS RW5EU98AZQ
PubChem 17307
ChemSpider 16377.0