Keyword(s): Human Metabolites
Molecule Category Free-form
UNII GM6MN5DJ9R
EPA CompTox DTXSID70172203

Structure

InChI Key OSBQUSPVORCDCU-UHFFFAOYSA-N
Smiles COc1cc(cc(OC)c1OC)C#N
InChI
InChI=1S/C10H11NO3/c1-12-8-4-7(6-11)5-9(13-2)10(8)14-3/h4-5H,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H11N1O3
Molecular Weight 193.07
AlogP 1.58
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 3.0
Polar Surface Area 51.48
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 1885-35-4
NORMAN SUSDAT
FDA SRS GM6MN5DJ9R
PubChem 15892
ChemSpider 15105.0