Keyword(s): Human Metabolites
Molecule Category Free-form
UNII II4AAE7Y3A
EPA CompTox DTXSID4062432

Structure

InChI Key NMMIHXMBOZYNET-UHFFFAOYSA-N
Smiles COC(=O)C1=CC=CC=N1
InChI
InChI=1S/C7H7NO2/c1-10-7(9)6-4-2-3-5-8-6/h2-5H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H7N1O2
Molecular Weight 137.05
AlogP 0.87
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 1.0
Polar Surface Area 39.19
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 2459-07-6
NORMAN SUSDAT
FDA SRS II4AAE7Y3A
PubChem 75569
ChemSpider 68094.0