Keyword(s): Human Metabolites
Molecule Category Free-form
UNII VGL944DWM8
EPA CompTox DTXSID80242284

Structure

InChI Key BMUCDCSKVFZPSS-UHFFFAOYSA-N
Smiles CCOC(=O)N1CCC(=C(C1)C=O)Cl
InChI
InChI=1S/C9H12ClNO3/c1-2-14-9(13)11-4-3-8(10)7(5-11)6-12/h6H,2-5H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H12Cl1N1O3
Molecular Weight 217.05
AlogP 1.54
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 46.61
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 96507-72-1
NORMAN SUSDAT
FDA SRS VGL944DWM8
PubChem 3024580
ChemSpider 2290460.0