UCSF

ZINC01530808

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 6th, 2004 14 No

Popular Name: HEXAMETHONIUM BROMIDE HEXAMETHONIUM BROMIDE

Find On: PubMed — Wikipedia — Google

CAS Numbers: 55-97-0 , 55-97-0, 60-26-4 , 55-97-0, 60-26-4 [hexamethonium] , 60-26-4

Other Names:

ium

1,6-Hexanediaminium, N,N,N,N',N',N'-hexamethyl-, di-3-pyridinecarboxylate; Ammonium, hexamethylenebis(trimethyl-, dinicotinate; Hexamethylenebis(trimethylammonium nicotinate); Hexonate; LS-18172; Nicohexonium

1,6-Hexanediaminium, N,N,N,N',N',N'-hexamethyl-, dibenzenesulfonate; Ammonium, hexamethylenebis(trimethyl-, dibenzenesulfonate; Benzohexonium; C12H30N2; Hexamethylenebis(trimethylammonium) dibenzenesulfonate; LS-18167; N,N,N,N',N',N'- hexamethyl-1,6-hexan

1,6-Hexanediaminium, N,N,N,N',N',N'-hexamethyl-, dibromide; Ammonium, hexamethylenebis(trimethyl-, dibromide; Bistrium bromide; Bromure d'hexamethonium [INN-French]; Bromuro de hexametonio [INN-Spanish]; C12H30N2.2Br; EINECS 200-249-7; Esametina; Esameton

1,6-Hexanediaminium, N,N,N,N',N',N'-hexamethyl-, dichloride; AI3-61433; Ammonium, hexamethylenebis(trimethyl-, dichloride; Bistrium chloride; Chloor-hexaviet; Depressin; EINECS 200-465-1; Esomid chloride; Hestrium chloride; Hexamethionium chloride; Hexame

1,6-Hexanediaminium, N,N,N,N',N',N'-hexamethyl-, diiodide; Ammonium, hexamethylenebis(trimethyl-, diiodide; C12H30N2.2I; EINECS 212-797-4; Esametonio ioduro [Italian]; Hexamethonium diiodide; Hexamethonium iodide; Hexamethonium iodide [BAN]; Hexamethylene

1,6-Hexanediaminium, N,N,N,N',N',N'-hexamethyl-; Ammonium, hexamethylenebis(trimethyl-; BRN 1760389; Benzohexamethonium; Bistrium; C12H30N2; Depressin; Esametonio [Italian]; Hexamethonium; Hexamethonium Bromide; Hexamethonium Iodide; Hexamethonum; Hexane-

55-97-0; D02204; Hexamethonium bromide (JAN/INN); Hexamethonium bromide (TN)

55-97-0; Hexamethonium dibromide dihydrate; Prestwick_259

60-26-4; C07510; Hexamethonium

Ammonium, hexamethylenebis(trimethyl-, bis(p-aminobenzoate); Hexamethylenebis(trimethylammonium p-aminobenzoate); LS-18164

Ammonium, hexamethylenebis(trimethyl-, bis(p-nitrobenzoate); Hexamethylenebis(trimethylammonium p-nitrobenzoate); LS-18165

Ammonium, hexamethylenebis(trimethyl-, dibenzoate; Hexamethylenebis(trimethylammonium benzoate); LS-18168

Hexamethonium (Bromide)

Hexamethonium Bromide (BAN

Hexamethonium bromide hydrate, 98+%

Hexamethonium dibromide dihydrate

Hexamethonium dichloride

Hexamethonium Tartrate (BAN); Hexamethonium Bromide (BAN

INN

JAN

MFCD00149988

MI); Hexamethonium Iodide (BAN)

MI); Hexamethonium Iodide (BAN); Hexamethonium Tartrate (BAN)

Download: MOL2 SDF SMILES Flexibase

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -5.11 11.67 -72.31 0 2 2 0 202.386 7 ↓

Vendor Notes

Note Type Comments Provided By
Mp [°C] 285 Acros Organics
therap antihypertensive, ganglionic blocker MicroSource World Drugs
Therapy Nicotinic acetylcholine receptor antagonist SMDC MicroSource
S phrase S24/25: Avoid contact with skin and eyes. Acros Organics

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACHA-3-E Acetylcholine Receptor Protein Alpha Chain (cluster #3 Of 4), Eukaryotic Eukaryotes 1800 0.57 Binding ≤ 10μM
ACHB-2-E Acetylcholine Receptor Protein Beta Chain (cluster #2 Of 4), Eukaryotic Eukaryotes 1800 0.57 Binding ≤ 10μM
ACHD-2-E Acetylcholine Receptor Protein Delta Chain (cluster #2 Of 3), Eukaryotic Eukaryotes 1800 0.57 Binding ≤ 10μM
ACHG-2-E Acetylcholine Receptor Protein Gamma Chain (cluster #2 Of 3), Eukaryotic Eukaryotes 1800 0.57 Binding ≤ 10μM
Z104288-2-O Neuronal Acetylcholine Receptor; Alpha3/beta4 (cluster #2 Of 2), Other Other 1700 0.58 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACHA_TORCA P02710 Acetylcholine Receptor Protein Alpha Chain, Torca 1800 0.57 Binding ≤ 10μM
ACHB_TORCA P02712 Acetylcholine Receptor Protein Beta Chain, Torca 1800 0.57 Binding ≤ 10μM
ACHD_TORCA P02718 Acetylcholine Receptor Protein Delta Chain, Torca 1800 0.57 Binding ≤ 10μM
ACHG_TORCA P02714 Acetylcholine Receptor Protein Gamma Chain, Torca 1800 0.57 Binding ≤ 10μM
Z104288 Z104288 Neuronal Acetylcholine Receptor; Alpha3/beta4 1700 0.58 Binding ≤ 10μM

Analogs ( Draw Identity 99% 90% 80% 70% )