Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 34M6VU8U7X
EPA CompTox DTXSID0051526

Structure

InChI Key PACGLQCRGWFBJH-UHFFFAOYSA-N
Smiles COc1ccc(CC#N)cc1
InChI
InChI=1S/C9H9NO/c1-11-9-4-2-8(3-5-9)6-7-10/h2-5H,6H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H9N1O1
Molecular Weight 147.07
AlogP 1.76
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 33.02
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 104-47-2
NORMAN SUSDAT
FDA SRS 34M6VU8U7X
PubChem 66031
ChemSpider 59422.0