Keyword(s): Human Metabolites
Molecule Category Free-form
UNII U2PQF7HK64
EPA CompTox DTXSID4063537

Structure

InChI Key DNXUGBMARDFRGG-UHFFFAOYSA-N
Smiles O=C1C=CC(=O)C(=C1C#N)C#N
InChI
InChI=1S/C8H2N2O2/c9-3-5-6(4-10)8(12)2-1-7(5)11/h1-2H

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H2N2O2
Molecular Weight 158.01
AlogP 0.04
Hydrogen Bond Acceptor 4.0
Polar Surface Area 81.72
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 4622-04-2
NORMAN SUSDAT
FDA SRS U2PQF7HK64
PubChem 78362
ChemSpider 70732.0