Keyword(s): Human Metabolites
Molecule Category Free-form
UNII E30GVZ0180
EPA CompTox DTXSID00165709

Structure

InChI Key CUSYXOQIPLRISK-UHFFFAOYSA-N
Smiles NC(=O)CCC[N+](=O)[O-]
InChI
InChI=1S/C4H8N2O3/c5-4(7)2-1-3-6(8)9/h1-3H2,(H2,5,7)

Physicochemical Descriptors

Property Name Value
Molecular Formula C4H8N2O3
Molecular Weight 132.05
AlogP 0.58
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 87.22
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 15473-27-5
NORMAN SUSDAT
FDA SRS E30GVZ0180
PubChem 27314
ChemSpider 25422.0