1,2,3,4,6,7,8-heptachlorooxanthrene

• ChemBase ID: 169851
• Molecular Formular: C12HCl7O2
• Molecular Mass: 425.30614
• Monoisotopic Mass: 421.77962303
• SMILES: c1(c(c(c2c(c1Cl)Oc1c(O2)cc(c(c1Cl)Cl)Cl)Cl)Cl)Cl
• Canonical SMILES: Clc1c(Cl)cc2c(c1Cl)Oc1c(O2)c(Cl)c(c(c1Cl)Cl)Cl
• InChI: InChI=1S/C12HCl7O2/c13-2-1-3-10(7(17)4(2)14)21-12-9(19)6(16)5(15)8(18)11(12)20-3/h1H
• InChIKey: WCLNVRQZUKYVAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3,4,6,7,8-heptachlorooxanthrene
• IUPAC Traditional name: heptachlorodibenzo-P-dioxin
• Synonyms: 1,2,3,4,6,7,8-Heptachlorodibenzo[b,e][1,4]dioxin; 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin; 1,2,3,4,6,7,8-HpCDD; D 73; HpCDD; PCDD 73; Heptachlorodibenzo-p-dioxin

Database IDs

• CAS Number: 35822-46-9
• PubChem SID: 162263983
• PubChem CID: 37270

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 7.228887
• LogD (pH = 7.4): 7.228887
• Log P: 7.228887
• Molar Refractivity: 86.1152 cm^3
• Polarizability: 34.416637 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - H265000

A toxic polychlorinated dibenzo-p-dioxin 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)