Keyword(s): Human Metabolites
Molecule Category Free-form
UNII AY9A32Y835
EPA CompTox DTXSID10176361

Structure

InChI Key NXBKBCZEXWIAML-UHFFFAOYSA-N
Smiles Oc1c(cc(Cl)cc1Cl)c1cc(Cl)cc(Cl)c1O
InChI
InChI=1S/C12H6Cl4O2/c13-5-1-7(11(17)9(15)3-5)8-2-6(14)4-10(16)12(8)18/h1-4,17-18H

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H6Cl4O2
Molecular Weight 321.91
AlogP 5.38
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 40.46
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 21951-40-6
NORMAN SUSDAT
FDA SRS AY9A32Y835
PubChem 89115
ChemSpider 28660.0