Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID90996004

Structure

InChI Key HNOLIWBAJVIBOU-UHFFFAOYSA-N
Smiles O=C(Cl)C(=O)OCC=C
InChI
InChI=1/C5H5ClO3/c1-2-3-9-5(8)4(6)7/h2H,1,3H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C5H5ClO3
Molecular Weight 147.99
AlogP 0.48
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 43.37
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 74503-07-4
NORMAN SUSDAT
PubChem 3018516