Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID8069274

Structure

InChI Key VRPHXQGTAUWCFZ-UHFFFAOYSA-N
Smiles CC(C)N(N)C#N
InChI
InChI=1S/C4H9N3/c1-4(2)7(6)3-5/h4H,6H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C4H9N3
Molecular Weight 99.08
AlogP 0.05
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 53.05
Heavy Atoms 7.0

Cross References

Resources Reference
CAS NUMBER 58605-87-1
NORMAN SUSDAT
PubChem 94131
ChemSpider 84950.0