octachlorooxanthrene

• ChemBase ID: 128694
• Molecular Formular: C12Cl8O2
• Molecular Mass: 459.7512
• Monoisotopic Mass: 455.74065068
• SMILES: Clc1c2c(Oc3c(Cl)c(Cl)c(Cl)c(Cl)c3O2)c(Cl)c(Cl)c1Cl
• Canonical SMILES: Clc1c2Oc3c(Oc2c(c(c1Cl)Cl)Cl)c(Cl)c(c(c3Cl)Cl)Cl
• InChI: InChI=1S/C12Cl8O2/c13-1-2(14)6(18)10-9(5(1)17)21-11-7(19)3(15)4(16)8(20)12(11)22-10
• InChIKey: FOIBFBMSLDGNHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: octachlorooxanthrene
• IUPAC Traditional name: octachlorodibenzodioxin
• Synonyms: NSC 37651; Octachlorodibenzo[b,e][1,4]dioxin; PCDD 75; Octachlorodibenzo-p-dioxin; 1,2,3,4,6,7,8,9-Octachlorodibenzo[b,e][1,4]dioxin; D 75; OCDD; Octachlorodibenzo-p-dioxin; Octachlorodibenzodioxin

Database IDs

• CAS Number: 3268-87-9
• PubChem SID: 162223000
• PubChem CID: 18636
• Chemspider ID: 17598
• Wikipedia Title: Octachlorodibenzodioxin

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 7.832932
• LogD (pH = 7.4): 7.832932
• Log P: 7.832932
• Molar Refractivity: 90.92 cm^3
• Polarizability: 36.450314 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - O185000

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)