1,2,3,7,8,9-hexachlorooxanthrene

• ChemBase编号: 169894
• 分子式: C12H2Cl6O2
• 平均质量: 390.86108
• 单一同位素质量: 387.81859538
• SMILES: c1(c(cc2c(c1Cl)Oc1c(O2)cc(c(c1Cl)Cl)Cl)Cl)Cl
• Canonical SMILES: Clc1c(Cl)cc2c(c1Cl)Oc1c(O2)cc(c(c1Cl)Cl)Cl
• InChI: InChI=1S/C12H2Cl6O2/c13-3-1-5-11(9(17)7(3)15)20-12-6(19-5)2-4(14)8(16)10(12)18/h1-2H
• InChIKey: LGIRBUBHIWTVCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,2,3,7,8,9-hexachlorooxanthrene
• IUPAC传统名: 1,2,3,7,8,9-hexachlorooxanthrene
• 别名: 1,2,3,7,8,9-Hexachlorodibenzo[b,e][1,4]dioxin; 1,2,3,7,8,9-Hexachlorodibenzo-p-dioxin; 1,2,3,7,8,9-HxCDD; D 70; PCDD 70; 1,2,3,7,8,9-Hexachlorodibenzodioxin

登记号

• CAS号: 19408-74-3
• PubChem SID: 162264026
• PubChem CID: 29575

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 6.6248426
• LogD (pH = 7.4): 6.6248426
• Log P: 6.6248426
• 摩尔折射率: 81.3104 cm^3
• 极化性: 32.388615 Å^3
• 极化表面积: 18.46 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: false

详细说明

Toronto Research Chemicals - H290790

A toxic polychlorinated dibenzo-p-dioxin detected in domestic meat and poultry.

参考文献

• 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)