Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50239722

Structure

InChI Key WYNNSVYZZSTMJA-UHFFFAOYSA-N
Smiles Oc1c(cccc1Cl)C(=O)Cl
InChI
InChI=1S/C7H4Cl2O2/c8-5-3-1-2-4(6(5)10)7(9)11/h1-3,10H

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H4Cl2O2
Molecular Weight 189.96
AlogP 2.42
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 37.3
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 93820-08-7
NORMAN SUSDAT
PubChem 3022517
ChemSpider 2288998.0