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

• ChemBase ID: 176296
• Molecular Formular: C12H3Cl5O
• Molecular Mass: 340.41662
• Monoisotopic Mass: 337.86265312
• SMILES: c1(c(cc2c(c1Cl)c1c(o2)cc(c(c1)Cl)Cl)Cl)Cl
• Canonical SMILES: Clc1cc2c(cc1Cl)oc1c2c(Cl)c(c(c1)Cl)Cl
• InChI: InChI=1S/C12H3Cl5O/c13-5-1-4-8(2-6(5)14)18-9-3-7(15)11(16)12(17)10(4)9/h1-3H
• InChIKey: SBMIVUVRFPGOEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,5,11,12-pentachloro-8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaene
• IUPAC Traditional name: 3,4,5,11,12-pentachloro-8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaene
• Synonyms: 1,2,3,7,8-PeCDF; F 94; PCDF 94; 1,2,3,7,8-Pentachlorodibenzofuran

Database IDs

• CAS Number: 57117-41-6
• PubChem SID: 164232206
• PubChem CID: 42138

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 6.1714706
• LogD (pH = 7.4): 6.1714706
• Log P: 6.1714706
• Molar Refractivity: 75.2508 cm^3
• Polarizability: 31.728584 Å^3
• Polar Surface Area: 13.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - P237970

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)