Keyword(s): Human Metabolites
Molecule Category Free-form
UNII RQ3W9S59SN
EPA CompTox DTXSID30170528

Structure

InChI Key WQJBTSUJPQKSOP-UHFFFAOYSA-N
Smiles CC(C)CN(C(=O)C)C(=O)C
InChI
InChI=1S/C8H15NO2/c1-6(2)5-9(7(3)10)8(4)11/h6H,5H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H15N1O2
Molecular Weight 157.11
AlogP 1.04
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 37.38
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 1787-52-6
NORMAN SUSDAT
FDA SRS RQ3W9S59SN
PubChem 74517
ChemSpider 67098.0