Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 2T9125IDNU
EPA CompTox DTXSID6060262

Structure

InChI Key BRUZQRBVNRKLJG-UHFFFAOYSA-N
Smiles CC(C)COC(=O)N
InChI
InChI=1S/C5H11NO2/c1-4(2)3-8-5(6)7/h4H,3H2,1-2H3,(H2,6,7)

Physicochemical Descriptors

Property Name Value
Molecular Formula C5H11N1O2
Molecular Weight 117.08
AlogP 1.15
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 53.31
Heavy Atoms 8.0

Cross References

Resources Reference
CAS NUMBER 543-28-2
NORMAN SUSDAT
FDA SRS 2T9125IDNU
PubChem 10973
ChemSpider 10508.0