Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 2DFM4366NM
EPA CompTox DTXSID80189847

Structure

InChI Key QFWLDOKFOKXQTO-UHFFFAOYSA-N
Smiles NC(C#N)(C#N)C#N
InChI
InChI=1S/C4H2N4/c5-1-4(8,2-6)3-7/h8H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C4H2N4
Molecular Weight 106.03
AlogP -0.75
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Polar Surface Area 97.39
Heavy Atoms 8.0

Cross References

Resources Reference
CAS NUMBER 36307-61-6
NORMAN SUSDAT
FDA SRS 2DFM4366NM
PubChem 118944
ChemSpider 106288.0