Keyword(s): Human Metabolites
Molecule Category Free-form
UNII CVM3W9Q955
EPA CompTox DTXSID1066152

Structure

InChI Key RMZSOGJUEUFCBK-UHFFFAOYSA-N
Smiles CCCCOC(=O)CN=C=O
InChI
InChI=1S/C7H11NO3/c1-2-3-4-11-7(10)5-8-6-9/h2-5H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H11N1O3
Molecular Weight 157.07
AlogP 0.67
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 5.0
Polar Surface Area 55.73
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 17046-22-9
NORMAN SUSDAT
FDA SRS CVM3W9Q955
PubChem 86921
ChemSpider 77180.0