Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID40198278

Structure

InChI Key WIXSUPUXSXRDEZ-UHFFFAOYSA-N
Smiles Nc1cc(Cl)c(cc1)C(=O)c1ccc(Cl)cc1
InChI
InChI=1S/C13H9Cl2NO/c14-9-3-1-8(2-4-9)13(17)11-6-5-10(16)7-12(11)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 50274-85-6
NORMAN SUSDAT
PubChem 3016510
ChemSpider 2284445.0