dimethyl {[2-(ethanesulfonyl)ethyl]sulfanyl}phosphonate

• ChemBase编号: 156573
• 分子式: C6H15O5PS2
• 平均质量: 262.284061
• 单一同位素质量: 262.00985221
• SMILES: CCS(=O)(=O)CCSP(=O)(OC)OC
• Canonical SMILES: COP(=O)(SCCS(=O)(=O)CC)OC
• InChI: InChI=1S/C6H15O5PS2/c1-4-14(8,9)6-5-13-12(7,10-2)11-3/h4-6H2,1-3H3
• InChIKey: PZIRJMYRYORVIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl {[2-(ethanesulfonyl)ethyl]sulfanyl}phosphonate
• IUPAC传统名: dimethyl [2-(ethanesulfonyl)ethyl]sulfanylphosphonate
• 别名: 磺吸磷; Demeton-S-methyl-sulfon; S-[2-(Ethylsulfonyl)ethyl]phosphorothioic Acid O,O-Dimethyl Ester; Metasystox R Sulfone; O,O-Dimethyl S-2-(Ethylsulfonyl)ethyl Phosphorothioate; O,O-Dimethyl S-[2-(Ethylsulfonyl)ethyl]thiophosphate; Oxydemetonmethyl Sulfone; S-[2-(Ethylsulfonyl)ethyl] O,O-Dimethyl Phosphorothioate; Demeton-S-methyl Sulfone

登记号

• CAS号: 17040-19-6
• EC号: 241-109-5
• MDL号: MFCD00055415
• Beilstein号: 1712536
• PubChem SID: 162250710; 24868902
• PubChem CID: 28213

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.43128935
• LogD (pH = 7.4): -0.43128935
• Log P: -0.43128935
• 摩尔折射率: 57.4411 cm^3
• 极化性: 23.941158 Å^3
• 极化表面积: 69.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

安全信息

• RTECS编号: TF9050000
• 欧盟危险性物质标志: 环境危害性(Nature polluting) (N); 剧毒(Highly toxic) (T+)
• 联合国危险货物编号: 2811
• 德国WGK号: 2
• 联合国危险货物等级: 6.1
• 联合国危险货物包装类别(PG): 2
• 危险公开号: 21-25-26-51/53
• 安全公开号: 22-28-36/37-45-61
• GHS危险品标识: GHS06; GHS09
• GHS警示词: Danger
• GHS危险声明: H300 + H330-H311-H411
• GHS警示性声明: P260-P264-P273-P280-P284-P301 + P310
• 个人保护装置: dust mask type N95 (US), Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 2
• 保存温度: 2-8°C

产品相关信息

• 级别: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C6H15O5PS2

详细说明

Sigma Aldrich - 45424

法律信息
PESTANAL 注册商标 Sigma-Aldrich Laborchemikalien GmbH

Toronto Research Chemicals - D231375

A metabolite of Demeton-S-methyl (D231370). An organophosphorus pesticide biomarker.

参考文献

• Edson, E.F., et al.: Pharm. J., 185, 365 (1960)
• Pozo, O., et al.: Anal. Bioanal. Chem., 389, 1765 (1960)
• Mezcua, M., et al.: Anal. Chem., 81, 913 (1960)