Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10952884

Structure

InChI Key IPWKGIFRRBGCJO-IMJSIDKUSA-N
Smiles O=C(O)C(NC(=O)C(N)C)CO
InChI
InChI=1/C6H12N2O4/c1-3(7)5(10)8-4(2-9)6(11)12/h3-4,9H,2,7H2,1H3,(H,8,10)(H,11,12)

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H12N2O4
Molecular Weight 176.08
AlogP -1.26
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 4.0
Polar Surface Area 116.14
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 3062-19-9
NORMAN SUSDAT