Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 7TH0CCO586
EPA CompTox DTXSID80160131

Structure

InChI Key OZOQTENKIVKILK-UHFFFAOYSA-N
Smiles Cc1ccc(C)c(c1)C#N
InChI
InChI=1S/C9H9N/c1-7-3-4-8(2)9(5-7)6-10/h3-5H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H9N1
Molecular Weight 131.07
AlogP 2.18
Hydrogen Bond Acceptor 1.0
Polar Surface Area 23.79
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 13730-09-1
NORMAN SUSDAT
FDA SRS 7TH0CCO586
PubChem 83688
ChemSpider 8354.0