2,6-dichloro-4-(3,5-dichloro-4-hydroxyphenyl)phenol

• ChemBase ID: 3034
• Molecular Formular: C12H6Cl4O2
• Molecular Mass: 323.98684
• Monoisotopic Mass: 321.91219015
• SMILES: Clc1cc(cc(Cl)c1O)c1cc(Cl)c(O)c(Cl)c1
• Canonical SMILES: Clc1cc(cc(c1O)Cl)c1cc(Cl)c(c(c1)Cl)O
• InChI: InChI=1S/C12H6Cl4O2/c13-7-1-5(2-8(14)11(7)17)6-3-9(15)12(18)10(16)4-6/h1-4,17-18H
• InChIKey: YCYDXOVJXVALHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dichloro-4-(3,5-dichloro-4-hydroxyphenyl)phenol
• IUPAC Traditional name: 2,6-dichloro-4-(3,5-dichloro-4-hydroxyphenyl)phenol
• Synonyms: 3,5,3',5'-Tetrachloro-Biphenyl-4,4'-Diol

Database IDs

• PubChem SID: 46508443; 160966481
• PubChem CID: 97032

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.113655
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 5.331451
• LogD (pH = 7.4): 3.5009334
• Log P: 5.429519
• Molar Refractivity: 74.3752 cm^3
• Polarizability: 30.107061 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 6.22
• LOG S: -4.96
• Solubility (Water): 3.59e-03 g/l

DETAILS

DrugBank - DB03346

Drug information: experimental