Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10984923

Structure

InChI Key IZKCPSKYPGYKRF-BYPYZUCNSA-N
Smiles O=C(OC)C(NC(=O)CN)CO
InChI
InChI=1/C6H12N2O4/c1-12-6(11)4(3-9)8-5(10)2-7/h4,9H,2-3,7H2,1H3,(H,8,10)

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H12N2O4
Molecular Weight 176.08
AlogP -1.56
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 4.0
Polar Surface Area 105.14
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 66328-96-9
NORMAN SUSDAT
PubChem 21118178