Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60207336

Structure

InChI Key HUPNLWZFGMGNKB-UHFFFAOYSA-N
Smiles CC1(C)COC(=O)N1Cl
InChI
InChI=1S/C5H8ClNO2/c1-5(2)3-9-4(8)7(5)6/h3H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C5H8Cl1N1O2
Molecular Weight 149.02
AlogP 1.37
Hydrogen Bond Acceptor 2.0
Polar Surface Area 29.54
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 58629-01-9
NORMAN SUSDAT
PubChem 92357
ChemSpider 83380.0