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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View more information in the IUPHAR Pharmacology Education Project: ecothiopate

2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 0
Rotatable bonds 8
Topological polar surface area 70.64
Molecular weight 256.11
XLogP 0.48
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CCOP(=O)(SCC[N+](C)(C)C)OCC
Isomeric 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
InChI Key BJOLKYGKSZKIGU-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
Specialist databases
Reactome Drug Reactome logo R-ALL-9635036
Reactome Reaction Reactome logo R-HSA-9634834
Other databases
CAS Registry No. 6736-03-4 (source: PubChem)
ChEMBL Ligand CHEMBL1201341
DrugBank Ligand DB01057
GtoPdb PubChem SID 315661159
PubChem CID 10548
Search Google for chemical match using the InChIKey BJOLKYGKSZKIGU-UHFFFAOYSA-N
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Search UniChem for chemical match using the InChIKey BJOLKYGKSZKIGU-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone BJOLKYGKSZKIGU
Wikipedia Echothiophate