Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60157504

Structure

InChI Key FKPCRVTXBLUQBV-UHFFFAOYSA-N
Smiles COc1c(cc(cc1)C(=O)Cl)C(=O)Cl
InChI
InChI=1S/C9H6Cl2O3/c1-14-7-3-2-5(8(10)12)4-6(7)9(11)13/h2-4H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H6Cl2O3
Molecular Weight 231.97
AlogP 2.45
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 43.37
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 13235-60-4
NORMAN SUSDAT
PubChem 83256
ChemSpider 75121.0