Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID80221852

Structure

InChI Key UYRWDPUVLULWRK-UHFFFAOYSA-N
Smiles C=COC(=O)C(C#N)C#N
InChI
InChI=1S/C6H4N2O2/c1-2-10-6(9)5(3-7)4-8/h2,5H,1H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H4N2O2
Molecular Weight 136.03
AlogP 0.34
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 2.0
Polar Surface Area 73.88
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 71607-35-7
NORMAN SUSDAT
PubChem 5743605
ChemSpider 4675421.0