Echothiophate

Details

• Internal ID: 9226c693-8d27-4278-bbe0-5c4c64c5b22c
• Taxonomy: Organic nitrogen compounds > Organonitrogen compounds > Quaternary ammonium salts > Tetraalkylammonium salts
• IUPAC Name: 2-diethoxyphosphorylsulfanylethyl(trimethyl)azanium
• SMILES (Canonical): CCOP(=O)(OCC)SCC[N+](C)(C)C
• SMILES (Isomeric): CCOP(=O)(OCC)SCC[N+](C)(C)C
• 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
• Popularity: 423 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₂₃NO₃PS+
• Molecular Weight: 256.33 g/mol
• Exact Mass: 256.11362677 g/mol
• Topological Polar Surface Area (TPSA): 60.80 Ų
• XlogP: 1.00

Synonyms

• Ecothiopate
• Ecothiopatum
• 6736-03-4
• Echothiophate ion
• Ecothiopate cation
• Echothiophate cation
• Phospholine iodide
• 0F350BVT6S
• CHEBI:4753
• 2-diethoxyphosphorylsulfanylethyl(trimethyl)azanium
• BRN 1794025
• UNII-0F350BVT6S
• AMMONIUM, (2-MERCAPTOETHYL)TRIMETHYL-, S-ESTER with O,O-DIETHYLPHOSPHOROTHIOATE
• (2-diethoxyphosphinylthioethyl)trimethylammonium
• (2-Mercaptoethyl)trimethylammonium S-ester with O,O'-diethylphosphorothioate
• Ethanaminium, 2-[(diethoxyphosphinyl)thio]-N,N,N-trimethyl-
• ETHANAMINIUM, 2-((DIETHOXYPHOSPHINYL)THIO)-N,N,N-TRIMETHYL-
• 2-((diethoxyphosphoryl)sulfanyl)-N,N,N-trimethylethanaminium
• 2-[(diethoxyphosphoryl)sulfanyl]-N,N,N-trimethylethanaminium
• ECOTHIOPATE [WHO-DD]
• GTPL9074
• SCHEMBL1048167
• CHEMBL1201341
• DTXSID60859430
• DB01057
• NCGC00522018-01
• C06975
• Q4352952
• diethyl {[2-(trimethylazaniumyl)ethyl]sulfanyl}phosphonate
• 2-((diethoxyphosphoryl)thio)-N,N,N-trimethylethan-1-aminium
• 2-(Diethoxyphosphorylsulfanyl)ethyl-N,N,N-trimethylazanium iodide
• 2-[(Diethoxyphosphoryl)sulfanyl]-N,N,N-trimethylethan-1-aminium

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.35%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	85.91%	83.82%
CHEMBL3401	O75469	Pregnane X receptor	83.20%	94.73%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10548
• LOTUS: LTS0076618
• wikiData: Q4352952