3,4,5,6,10,11,12-heptachloro-8-oxatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

• ChemBase ID: 169852
• Molecular Formular: C12HCl7O
• Molecular Mass: 409.30674
• Monoisotopic Mass: 405.78470841
• SMILES: c1(c(c(c2c(c1Cl)oc1c2cc(c(c1Cl)Cl)Cl)Cl)Cl)Cl
• Canonical SMILES: Clc1cc2c(c(c1Cl)Cl)oc1c2c(Cl)c(c(c1Cl)Cl)Cl
• InChI: InChI=1S/C12HCl7O/c13-3-1-2-4-6(15)7(16)8(17)10(19)12(4)20-11(2)9(18)5(3)14/h1H
• InChIKey: WDMKCPIVJOGHBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,5,6,10,11,12-heptachloro-8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaene
• IUPAC Traditional name: 3,4,5,6,10,11,12-heptachloro-8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaene
• Synonyms: 1,2,3,4,6,7,8-Heptachloro-dibenzofuran; F 131; HpCDF; PCDF 131; 1,2,3,4,6,7,8-Heptachlorodibenzofuran

Database IDs

• CAS Number: 67562-39-4
• PubChem SID: 162263984
• PubChem CID: 38199

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 7.37956
• LogD (pH = 7.4): 7.37956
• Log P: 7.37956
• Molar Refractivity: 84.8604 cm^3
• Polarizability: 35.723568 Å^3
• Polar Surface Area: 13.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - H265080

A common environmental pollutant

REFERENCES

• Aurell, J., et al.: Environ. Sci. Technol., 44, 9431 (2010)
• Rovira, J., et al.: Arch. Environ. Contam. Toxicol., 60, 372 (2010)
• Grant, S., et al.: Environ. Sci. Technol., 45, 406 (2010)