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

• ChemBase ID: 127215
• Molecular Formular: C9H23INO3PS
• Molecular Mass: 383.227051
• Monoisotopic Mass: 383.01809923
• SMILES: [I-].O=P(OCC)(OCC)SCC[N+](C)(C)C
• Canonical SMILES: CCOP(=O)(SCC[N+](C)(C)C)OCC.[I-]
• InChI: InChI=1S/C9H23NO3PS.HI/c1-6-12-14(11,13-7-2)15-9-8-10(3,4)5;/h6-9H2,1-5H3;1H/q+1;/p-1
• InChIKey: OVXQHPWHMXOFRD-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: diethyl {[2-(trimethylazaniumyl)ethyl]sulfanyl}phosphonate iodide
• IUPAC Traditional name: echothiophate iodide
• Brand Name: Phospholine
• Synonyms: Echothiophate

Database IDs

• CAS Number: 6736-03-4
• PubChem SID: 162221537
• PubChem CID: 10547
• CHEBI ID: 59849
• ATC CODE: S01EB03
• CHEMBL: 1201341
• Chemspider ID: 10107
• DrugBank ID: DB01057
• KEGG ID: D02193
• Unique Ingredient Identifier: 0F350BVT6S
• Wikipedia Title: Echothiophate

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -3.0500553
• LogD (pH = 7.4): -3.0500553
• Log P: -3.0500553
• Molar Refractivity: 78.138 cm^3
• Polarizability: 26.59859 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Admin Routes: Topical (eye drops)