Keyword(s): Human Metabolites
Molecule Category Free-form
UNII DWC469KSS8
EPA CompTox DTXSID6067751

Structure

InChI Key AKSIQQBEDAZPLD-UHFFFAOYSA-N
Smiles ONc1cc(Cl)c(Cl)cc1
InChI
InChI=1S/C6H5Cl2NO/c7-5-2-1-4(9-10)3-6(5)8/h1-3,9-10H

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H5Cl2N1O1
Molecular Weight 176.97
AlogP 2.79
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 32.26
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 33175-34-7
NORMAN SUSDAT
FDA SRS DWC469KSS8
PubChem 92290
ChemSpider 83322.0