Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70233843

Structure

InChI Key WKSKHBFEWVRZEZ-UHFFFAOYSA-N
Smiles CC(=O)N(c1ccccc1)c1c(Cl)cccc1Cl
InChI
InChI=1S/C14H11Cl2NO/c1-10(18)17(11-6-3-2-4-7-11)14-12(15)8-5-9-13(14)16/h2-9H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H11Cl2N1O1
Molecular Weight 279.02
AlogP 4.68
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 20.31
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 84803-53-2
NORMAN SUSDAT
PubChem 5743866
ChemSpider 4675547.0