octachloro-8-oxatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

• ChemBase ID: 175760
• Molecular Formular: C12Cl8O
• Molecular Mass: 443.7518
• Monoisotopic Mass: 439.74573606
• SMILES: c1(c(c(Cl)c2c(c1Cl)oc1c2c(c(c(c1Cl)Cl)Cl)Cl)Cl)Cl
• Canonical SMILES: Clc1c(Cl)c(Cl)c2c(c1Cl)oc1c2c(Cl)c(c(c1Cl)Cl)Cl
• InChI: InChI=1S/C12Cl8O/c13-3-1-2-4(14)6(16)8(18)10(20)12(2)21-11(1)9(19)7(17)5(3)15
• InChIKey: RHIROFAGUQOFLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: octachloro-8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaene
• IUPAC Traditional name: octachlorodibenzofuran
• Synonyms: Octachlorodibenzofuran; PCDF 135; Perchlorodibenzofuran; F 135; OCDF; 1,2,3,4,6,7,8,9-Octachlorodibenzofuran

Database IDs

• CAS Number: 39001-02-0
• PubChem SID: 164231670
• PubChem CID: 38200

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 7.9836044
• LogD (pH = 7.4): 7.9836044
• Log P: 7.9836044
• Molar Refractivity: 89.6652 cm^3
• Polarizability: 37.72372 Å^3
• Polar Surface Area: 13.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - O185020

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

REFERENCES

• eil, 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)