Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID00166897

Structure

InChI Key FTLPCUOUNXWZMN-UHFFFAOYSA-N
Smiles CCn1c(=O)[nH][nH]c1=O
InChI
InChI=1S/C4H7N3O2/c1-2-7-3(8)5-6-4(7)9/h2H2,1H3,(H,5,8)(H,6,9)

Physicochemical Descriptors

Property Name Value
Molecular Formula C4H7N3O2
Molecular Weight 129.05
AlogP -0.29
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 71.17
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 16050-65-0
NORMAN SUSDAT
PubChem 85253
ChemSpider 76884.0