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

Structure

InChI Key MXRQOWDVBFCQFE-UHFFFAOYSA-N
Smiles Nc1cc(Cl)c(Cl)cc1Oc1ccc(Cl)cc1Cl
InChI
InChI=1S/C12H7Cl4NO/c13-6-1-2-11(9(16)3-6)18-12-5-8(15)7(14)4-10(12)17/h1-5H,17H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H7Cl4N1O1
Molecular Weight 320.93
AlogP 5.67
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 35.25
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 58802-26-9
NORMAN SUSDAT
PubChem 12569017
ChemSpider 10588947.0