Keyword(s): Human Metabolites
Molecule Category Free-form
UNII PB8V69Y76T
EPA CompTox DTXSID0061240

Structure

InChI Key YBAZINRZQSAIAY-UHFFFAOYSA-N
Smiles Nc1ccc(cc1)C#N
InChI
InChI=1S/C7H6N2/c8-5-6-1-3-7(9)4-2-6/h1-4H,9H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H6N2
Molecular Weight 118.05
AlogP 1.14
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Polar Surface Area 49.81
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 873-74-5
NORMAN SUSDAT
FDA SRS PB8V69Y76T
PubChem 13396
ChemSpider 12822.0