Keyword(s): Human Metabolites
Molecule Category Free-form
UNII LK5QE26HRU
EPA CompTox DTXSID6059520

Structure

InChI Key WLJSUJOESWTGEX-UHFFFAOYSA-N
Smiles Nc1cc(Cl)ccc1Oc1ccc(Cl)cc1
InChI
InChI=1S/C12H9Cl2NO/c13-8-1-4-10(5-2-8)16-12-6-3-9(14)7-11(12)15/h1-7H,15H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H9Cl2N1O1
Molecular Weight 253.01
AlogP 4.37
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 35.25
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 121-27-7
NORMAN SUSDAT
FDA SRS LK5QE26HRU
PubChem 67135
ChemSpider 60482.0