(1S,2R,3R,5R,6R,7S,8R)-1,6,8,9,10,11,11-heptachloro-4-oxatetracyclo[6.2.1.02,7.03,5]undec-9-ene

• ChemBase编号: 169856
• 分子式: C10H5Cl7O
• 平均质量: 389.3171
• 单一同位素质量: 385.81600854
• SMILES: C1(=C([C@@]2([C@H]3[C@@H]([C@]1(C2(Cl)Cl)Cl)[C@@H]1[C@H]([C@@H]3Cl)O1)Cl)Cl)Cl
• Canonical SMILES: Cl[C@H]1[C@@H]2O[C@@H]2[C@H]2[C@@H]1[C@@]1(Cl)C(=C([C@@]2(C1(Cl)Cl)Cl)Cl)Cl
• InChI: InChI=1S/C10H5Cl7O/c11-3-1-2(4-5(3)18-4)9(15)7(13)6(12)8(1,14)10(9,16)17/h1-5H/t1-,2+,3+,4+,5-,8+,9-/m0/s1
• InChIKey: ZXFXBSWRVIQKOD-WOBUKFROSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R,3R,5R,6R,7S,8R)-1,6,8,9,10,11,11-heptachloro-4-oxatetracyclo[6.2.1.0^2,^7.0^3,^5]undec-9-ene
• IUPAC传统名: (1S,2R,3R,5R,6R,7S,8R)-1,6,8,9,10,11,11-heptachloro-4-oxatetracyclo[6.2.1.0^2,^7.0^3,^5]undec-9-ene
• 别名: (1aR,1bR,2S,5R,5aS,6R,6aR)-rel-2,3,4,5,6,7,7-Heptachloro-1a,1b,5,5a,6,6a-hexahydro-2,5-methano-2H-indeno[1,2-b]oxirene; (±)-trans-Heptachlor Epoxide; Heptachlor endo-Epoxide; Heptachlor Epoxide A; Heptachlor trans-Oxide; trans-Heptachlor Epoxide; trans-Heptachlor Epoxide

登记号

• CAS号: 28044-83-9
• PubChem SID: 162263988
• PubChem CID: 71317194

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.0437593
• LogD (pH = 7.4): 4.0437593
• Log P: 4.0437593
• 摩尔折射率: 75.081 cm^3
• 极化性: 30.107712 Å^3
• 极化表面积: 12.53 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - H265705

The trans-metabolite of organochlorine pesticide Heptachlor.

参考文献

• Miles, J., et al.: J. Econ. Entomol., 64, 839 (1971)
• Huber, W., et al.: Environ. Toxicol. Chem., 12, 1865 (1971)
• Nwachukwu, E., et al.: J. Plant. Sci., 2, 619 (1971)