Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 57V098SX0D
EPA CompTox DTXSID40224501

Structure

InChI Key QBCQXNDNMOHQIU-UHFFFAOYSA-N
Smiles CCC1C(=O)N(C)C(=O)N(C)C1=O
InChI
InChI=1S/C8H12N2O3/c1-4-5-6(11)9(2)8(13)10(3)7(5)12/h5H,4H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H12N2O3
Molecular Weight 184.08
AlogP 0.06
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 1.0
Polar Surface Area 57.69
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 7391-61-9
NORMAN SUSDAT
FDA SRS 57V098SX0D
PubChem 23873
ChemSpider 22320.0