Keyword(s): Human Metabolites
Molecule Category Free-form
UNII E6N1APF30P
EPA CompTox DTXSID0067341

Structure

InChI Key JYTXVMYBYRTJTI-UHFFFAOYSA-N
Smiles COCCOC(=O)C(=C)C#N
InChI
InChI=1S/C7H9NO3/c1-6(5-8)7(9)11-4-3-10-2/h1,3-4H2,2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H9N1O3
Molecular Weight 155.06
AlogP 0.26
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 4.0
Polar Surface Area 59.32
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 27816-23-5
NORMAN SUSDAT
FDA SRS E6N1APF30P
PubChem 119721
ChemSpider 106896.0