Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20234325

Structure

InChI Key WDDZPNJQWYESGP-UHFFFAOYSA-N
Smiles CC(=O)CC(=O)NCCN
InChI
InChI=1S/C6H12N2O2/c1-5(9)4-6(10)8-3-2-7/h2-4,7H2,1H3,(H,8,10)

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H12N2O2
Molecular Weight 144.09
AlogP -0.12
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 75.68
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 85168-90-7
NORMAN SUSDAT
PubChem 3020471
ChemSpider 2287355.0