Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10878732

Structure

InChI Key YVPJCJLMRRTDMQ-UHFFFAOYSA-N
Smiles [N-]=[N+]=CC(=O)OCC
InChI
InChI=1/C4H6N2O2/c1-2-8-4(7)3-6-5/h3H,2H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C4H7N2O2
Molecular Weight 114.04
AlogP -0.15
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 62.7
Heavy Atoms 8.0

Cross References

Resources Reference
CAS NUMBER 623-73-4
NORMAN SUSDAT