Keyword(s): Human Metabolites
Molecule Category Free-form
UNII P2Q3H42P95
EPA CompTox DTXSID10236272

Structure

InChI Key SGHBRHKBCLLVCI-UHFFFAOYSA-N
Smiles Oc1cc(ccc1)C#N
InChI
InChI=1S/C7H5NO/c8-5-6-2-1-3-7(9)4-6/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 873-62-1
NORMAN SUSDAT
FDA SRS P2Q3H42P95
PubChem 13394
ChemSpider 12821.0