Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20960531

Structure

InChI Key IPGBSGQYXVGOAA-UHFFFAOYSA-N
Smiles N#CNC(=NCO)NCO
InChI
InChI=1/C4H8N4O2/c5-1-6-4(7-2-9)8-3-10/h9-10H,2-3H2,(H2,6,7,8)

Physicochemical Descriptors

Property Name Value
Molecular Formula C4H8N4O2
Molecular Weight 144.06
AlogP -2.1
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 2.0
Polar Surface Area 100.67
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 40074-04-2
NORMAN SUSDAT