1,2,3,7,8,9-hexachlorooxanthrene

• ChemBase ID: 169894
• Molecular Formular: C12H2Cl6O2
• Molecular Mass: 390.86108
• Monoisotopic Mass: 387.81859538
• SMILES: c1(c(cc2c(c1Cl)Oc1c(O2)cc(c(c1Cl)Cl)Cl)Cl)Cl
• Canonical SMILES: Clc1c(Cl)cc2c(c1Cl)Oc1c(O2)cc(c(c1Cl)Cl)Cl
• InChI: InChI=1S/C12H2Cl6O2/c13-3-1-5-11(9(17)7(3)15)20-12-6(19-5)2-4(14)8(16)10(12)18/h1-2H
• InChIKey: LGIRBUBHIWTVCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3,7,8,9-hexachlorooxanthrene
• IUPAC Traditional name: 1,2,3,7,8,9-hexachlorooxanthrene
• Synonyms: 1,2,3,7,8,9-Hexachlorodibenzo[b,e][1,4]dioxin; 1,2,3,7,8,9-Hexachlorodibenzo-p-dioxin; 1,2,3,7,8,9-HxCDD; D 70; PCDD 70; 1,2,3,7,8,9-Hexachlorodibenzodioxin

Database IDs

• CAS Number: 19408-74-3
• PubChem SID: 162264026
• PubChem CID: 29575

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 6.6248426
• LogD (pH = 7.4): 6.6248426
• Log P: 6.6248426
• Molar Refractivity: 81.3104 cm^3
• Polarizability: 32.388615 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - H290790

A toxic polychlorinated dibenzo-p-dioxin detected in domestic meat and poultry.

REFERENCES

• Feil, V., et al.: J. Agric. Food Chem., 48, 6163 (2000)
• Huwe, J., et al.: Food Addit. Contam., 21, 182 (2000)
• Llobet, J., et al.: Toxicol. Lett., 178, 117 (2000)