Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 7BQ2R2LV8R
EPA CompTox DTXSID60185887

Structure

InChI Key OCCIGHIQVMLYBZ-UHFFFAOYSA-N
Smiles CCOC(=O)c1noc(C)c1
InChI
InChI=1S/C7H9NO3/c1-3-10-7(9)6-4-5(2)11-8-6/h4H,3H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H9N1O3
Molecular Weight 155.06
AlogP 1.16
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 2.0
Polar Surface Area 52.33
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 3209-72-1
NORMAN SUSDAT
FDA SRS 7BQ2R2LV8R
PubChem 76677
ChemSpider 69138.0