Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID0068365

Structure

InChI Key MGDDPXJDBGFXCY-UHFFFAOYSA-N
Smiles CC(=C)COC(=O)Cl
InChI
InChI=1S/C5H7ClO2/c1-4(2)3-8-5(6)7/h1,3H2,2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C5H7Cl1O2
Molecular Weight 134.01
AlogP 1.94
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 26.3
Heavy Atoms 8.0

Cross References

Resources Reference
CAS NUMBER 42068-70-2
NORMAN SUSDAT
PubChem 170604
ChemSpider 149155.0