Keyword(s): Human Metabolites
Molecule Category Free-form
UNII G806VEO3KE
EPA CompTox DTXSID7062742

Structure

InChI Key KWZYIAJRFJVQDO-UHFFFAOYSA-N
Smiles Nc1ccc(Cl)cc1C(=O)c1c(Cl)cccc1
InChI
InChI=1S/C13H9Cl2NO/c14-8-5-6-12(16)10(7-8)13(17)9-3-1-2-4-11(9)15/h1-7H,16H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H9Cl2N1O1
Molecular Weight 265.01
AlogP 3.81
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 43.09
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 2958-36-3
NORMAN SUSDAT
FDA SRS G806VEO3KE
PubChem 18069
ChemSpider 17070.0