echothiophate   Click here for help

GtoPdb Ligand ID: 9074

Synonyms: ecostigmine iodide | phospholine iodide
Approved drug
echothiophate is an approved drug (FDA (1960))
Compound class: Synthetic organic
Comment: Echothiophate is the parent molecule of the irreversible cholinesterase inhibitor echothiophate iodide (PubChem CID 10547).
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 0
Rotatable bonds 7
Topological polar surface area 70.64
Molecular weight 242.1
XLogP 0.06
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CCOP(=O)(SCC[N+](C)(C)C)OC
Isomeric SMILES CCOP(=O)(SCC[N+](C)(C)C)OC
InChI InChI=1S/C8H21NO3PS/c1-6-12-13(10,11-5)14-8-7-9(2,3)4/h6-8H2,1-5H3/q+1
InChI Key LNRGVMGSJITNPJ-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
Approved drug? Yes (FDA (1960))
IUPAC Name Click here for help
2-diethoxyphosphorylsulfanylethyl(trimethyl)azanium
Synonyms Click here for help
ecostigmine iodide | phospholine iodide
Database Links Click here for help
CAS Registry No. 6736-03-4 (source: PubChem)
ChEMBL Ligand CHEMBL1201341
DrugBank Ligand DB01057
GtoPdb PubChem SID 315661159
PubChem CID 10548
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Wikipedia Echothiophate