diethyl {[2-(trimethylazaniumyl)ethyl]sulfanyl}phosphonate

• ChemBase编号: 928
• 分子式: C9H23NO3PS+
• 平均质量: 256.322581
• 单一同位素质量: 256.11362623
• SMILES: S(P(=O)(OCC)OCC)CC[N+](C)(C)C
• Canonical SMILES: CCOP(=O)(SCC[N+](C)(C)C)OCC
• InChI: InChI=1S/C9H23NO3PS/c1-6-12-14(11,13-7-2)15-9-8-10(3,4)5/h6-9H2,1-5H3/q+1
• InChIKey: BJOLKYGKSZKIGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: diethyl {[2-(trimethylazaniumyl)ethyl]sulfanyl}phosphonate
• IUPAC传统名: echothiophate
• 商标名: Echodide; Phospholine Iodide
• 别名: Phospholine; Echothiophate Iodide; Phospholine Iodide; Echothiophate

登记号

• CAS号: 6736-03-4
• PubChem SID: 46505944; 160964391
• PubChem CID: 10547; 10548

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): -3.0500553
• LogD (pH = 7.4): -3.0500553
• Log P: -3.0500553
• 摩尔折射率: 78.138 cm^3
• 极化性: 26.59859 Å^3
• 极化表面积: 35.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -2.15
• LOG S: -2.99
• 溶解度: 2.97e-01 g/l

分子性质

理化性质

• 溶解度: Soluble
• 疏水性(logP): -2.25

详细说明

DrugBank - DB01057

• Drug Groups: approved
• Description: A potent, long-acting irreversible cholinesterase inhibitor used as an ocular hypertensive in the treatment of glaucoma. Occasionally used for accomodative esotropia.
• Indication: For use in the treatment of subacute or chronic angle-closure glaucoma after iridectomy or where surgery is refused or contraindicated.
• Pharmacology: Echothiophate Iodide is a potent, long-acting cholinesterase inhibitor used as a miotic in the treatment of glaucoma. Echothiophate iodide will depress both plasma and erythrocyte cholinesterase levels in most patients after a few weeks of eyedrop therapy.
• Toxicity: Side effects include blurred vision or change in near or distant vision and eye pain.
• Affected Organisms: Humans and other mammals
• References: Schmidt KG, Horowitz Y, Buckman G, Segev E, Levinger E, Geyer O: Lowering of IOP by echothiophate iodide in pseudophakic eyes with glaucoma. Curr Eye Res. 2010 Aug;35(8):698-702. [Pubmed] ; Reddy RH: Echothiophate iodide: its use in accommodative esotropia (high Ac/A ratio). Indian J Ophthalmol. 1982 Jul;30(4):225. [Pubmed]
• External Links: Wikipedia; RxList; Drugs.com

参考文献

• Schmidt KG, Horowitz Y, Buckman G, Segev E, Levinger E, Geyer O: Lowering of IOP by echothiophate iodide in pseudophakic eyes with glaucoma. Curr Eye Res. 2010 Aug;35(8):698-702. Pubmed
• Reddy RH: Echothiophate iodide: its use in accommodative esotropia (high Ac/A ratio). Indian J Ophthalmol. 1982 Jul;30(4):225. Pubmed