3,4,5,11,12,13-hexachloro-8-oxatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

• ChemBase ID: 169854
• Molecular Formular: C12H2Cl6O
• Molecular Mass: 374.86168
• Monoisotopic Mass: 371.82368076
• SMILES: c1(c(c(c2c(c1)oc1c2c(c(c(c1)Cl)Cl)Cl)Cl)Cl)Cl
• Canonical SMILES: Clc1cc2oc3c(c2c(c1Cl)Cl)c(Cl)c(c(c3)Cl)Cl
• InChI: InChI=1S/C12H2Cl6O/c13-3-1-5-7(11(17)9(3)15)8-6(19-5)2-4(14)10(16)12(8)18/h1-2H
• InChIKey: PYUSJFJVDVSXIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,5,11,12,13-hexachloro-8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaene
• IUPAC Traditional name: 3,4,5,11,12,13-hexachloro-8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaene
• Synonyms: 1,2,3,7,8,9-Hexachloro-dibenzofuran; 1,2,3,7,8,9-HxCDF; PCDF 122; 1,2,3,7,8,9-Hexachlorodibenzofuran

Database IDs

• CAS Number: 72918-21-9
• PubChem SID: 162263986
• PubChem CID: 51720

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 6.775515
• LogD (pH = 7.4): 6.775515
• Log P: 6.775515
• Molar Refractivity: 80.0556 cm^3
• Polarizability: 33.705734 Å^3
• Polar Surface Area: 13.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - H265090

A common environmental pollutant.

REFERENCES

• Demond, A., et al.: Environ. Toxicol. Chem., 29, 2660 (2010)
• Rovira, J., et al.: Arch. Environ. Contam. Toxicol., 60, 372 (2010)
• Grant, S., et al.: Environ. Sci. Technol., 45, 406 (2010)