Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 22ZQJ8XB7Z
EPA CompTox DTXSID9066257

Structure

InChI Key DATBHDRXGLZCHA-UHFFFAOYSA-N
Smiles COCNC(=O)NCO
InChI
InChI=1S/C4H10N2O3/c1-9-3-6-4(8)5-2-7/h7H,2-3H2,1H3,(H2,5,6,8)

Physicochemical Descriptors

Property Name Value
Molecular Formula C4H10N2O3
Molecular Weight 134.07
AlogP -0.96
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 74.08
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 17741-86-5
NORMAN SUSDAT
FDA SRS 22ZQJ8XB7Z
PubChem 87277
ChemSpider 78730.0