Keyword(s): Human Metabolites
Molecule Category Free-form
UNII SSD7YR4366
EPA CompTox DTXSID6020276

Structure

InChI Key WNTRMRXAGJOLCU-UHFFFAOYSA-N
Smiles OC1OC(=O)C(Cl)=C1C(Cl)Cl
InChI
InChI=1S/C5H3Cl3O3/c6-2-1(3(7)8)4(9)11-5(2)10/h3-4,9H

Physicochemical Descriptors

Property Name Value
Molecular Formula C5H3Cl3O3
Molecular Weight 215.91
AlogP 1.16
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 46.53
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 77439-76-0
NORMAN SUSDAT
FDA SRS SSD7YR4366
PubChem 53665
ChemSpider 48451.0