Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID00946055

Structure

InChI Key OBTAECLHONHFSZ-UHFFFAOYSA-N
Smiles O=C(Cl)OCC1OC(=O)OC1
InChI
InChI=1/C5H5ClO5/c6-4(7)9-1-3-2-10-5(8)11-3/h3H,1-2H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C5H5ClO5
Molecular Weight 179.98
AlogP 0.9
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 2.0
Polar Surface Area 61.83
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 23385-72-0
NORMAN SUSDAT
PubChem 90917