4,5,11,12-tetrachloro-8-oxatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

• ChemBase ID: 178261
• Molecular Formular: C12H4Cl4O
• Molecular Mass: 305.97156
• Monoisotopic Mass: 303.90162547
• SMILES: c1(c(cc2c(c1)c1c(o2)cc(c(c1)Cl)Cl)Cl)Cl
• Canonical SMILES: Clc1cc2c(cc1Cl)oc1c2cc(Cl)c(c1)Cl
• InChI: InChI=1S/C12H4Cl4O/c13-7-1-5-6-2-8(14)10(16)4-12(6)17-11(5)3-9(7)15/h1-4H
• InChIKey: KSMVNVHUTQZITP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5,11,12-tetrachloro-8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaene
• IUPAC Traditional name: 4,5,11,12-tetrachloro-8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaene
• Synonyms: 2,3,7,8-TCDF; F 83; PCDF 83; TCDF; 2,3,7,8-Tetrachlorodibenzofuran

Database IDs

• CAS Number: 51207-31-9
• PubChem SID: 164234171
• PubChem CID: 39929

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.5674257
• LogD (pH = 7.4): 5.5674257
• Log P: 5.5674257
• Molar Refractivity: 70.446 cm^3
• Polarizability: 29.768524 Å^3
• Polar Surface Area: 13.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - T291375

A toxic polychlorinated dibenzofuran 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)