Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID90161856

Structure

InChI Key AYKYOOPFBCOXSL-UHFFFAOYSA-N
Smiles Oc1ccc(CC#N)cc1
InChI
InChI=1S/C8H7NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H7N1O1
Molecular Weight 133.05
AlogP 1.46
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 44.02
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 14191-95-8
NORMAN SUSDAT
PubChem 26548
ChemSpider 542.0