Keyword(s): Human Metabolites
Molecule Category Free-form
UNII AH2J4VY1AK
EPA CompTox DTXSID6026167

Structure

InChI Key BOHCMQZJWOGWTA-UHFFFAOYSA-N
Smiles Cc1cccc(c1)C#N
InChI
InChI=1S/C8H7N/c1-7-3-2-4-8(5-7)6-9/h2-5H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H7N1
Molecular Weight 117.06
AlogP 1.87
Hydrogen Bond Acceptor 1.0
Polar Surface Area 23.79
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 620-22-4
NORMAN SUSDAT
FDA SRS AH2J4VY1AK
PubChem 12104
ChemSpider 11607.0