Keyword(s): Human Metabolites
Molecule Category Free-form
UNII ONG7XTI4BL
EPA CompTox DTXSID6061789

Structure

InChI Key MCRPKBUFXAKDKI-UHFFFAOYSA-N
Smiles CCOC(=O)c1ccncc1
InChI
InChI=1S/C8H9NO2/c1-2-11-8(10)7-3-5-9-6-4-7/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 1570-45-2
NORMAN SUSDAT
FDA SRS ONG7XTI4BL
PubChem 15291
ChemSpider 14556.0