Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 1S13529YJU
EPA CompTox DTXSID9052509

Structure

InChI Key CVNOWLNNPYYEOH-UHFFFAOYSA-N
Smiles Oc1ccc(cc1)C#N
InChI
InChI=1S/C7H5NO/c8-5-6-1-3-7(9)4-2-6/h1-4,9H

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H5N1O1
Molecular Weight 119.04
AlogP 1.26
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Polar Surface Area 44.02
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 767-00-0
NORMAN SUSDAT
FDA SRS 1S13529YJU
PubChem 13019
ChemSpider 12478.0