Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID00191902

Structure

InChI Key XFWJFSJDRURPLE-UHFFFAOYSA-N
Smiles CC(C)OC(=O)N(C)C
InChI
InChI=1S/C6H13NO2/c1-5(2)9-6(8)7(3)4/h5H,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H13N1O2
Molecular Weight 131.09
AlogP 1.09
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 29.54
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 38580-89-1
NORMAN SUSDAT
PubChem 95685
ChemSpider 86375.0