Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 87MDL7GK9F
EPA CompTox DTXSID70168702

Structure

InChI Key XHAHKSSLDJIEDH-UHFFFAOYSA-N
Smiles COc1cccc(OC)c1C#N
InChI
InChI=1S/C9H9NO2/c1-11-8-4-3-5-9(12-2)7(8)6-10/h3-5H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H9N1O2
Molecular Weight 163.06
AlogP 1.58
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 42.25
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 16932-49-3
NORMAN SUSDAT
FDA SRS 87MDL7GK9F
PubChem 85648
ChemSpider 5363.0