Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID80954315

Structure

InChI Key FNSFAHRUVVKKMM-UHFFFAOYSA-N
Smiles O=C(O)CCCNC(=O)CN
InChI
InChI=1/C6H12N2O3/c7-4-5(9)8-3-1-2-6(10)11/h1-4,7H2,(H,8,9)(H,10,11)

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H12N2O3
Molecular Weight 160.08
AlogP -0.23
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 5.0
Polar Surface Area 95.91
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 32595-49-6
NORMAN SUSDAT