| Common Name |
Hexafluronium
| Description |
Hexafluronium is only found in individuals that have used or taken this drug. It is a neuromuscliar blocking agent used in anesthesiology to prolong and potentiate the skeletal muscle relaxing action of suxamethonium during surgery.Hexafluronium bromide is a non-competitive reversible inhibitor of human plasma cholinesterase or pseudocholinesterase.Hexafluornium probably binds to anionic side receptors near the active center, causing a conformational change in the enzyme, preventing acylation of the esteratic site. The esteratic site on cholistereases is where acetylcholine is hydrolyzed to acetic acid and choline.
| Structure |
| Synonyms |
| Value |
Source |
HexafluoreniumHMDB
Hexafluorenium bromideHMDB
Hexafluronium bromideHMDB
Hexafluorenium dibromide saltMeSH
MylaxenMeSH
Hexamethylenebis(fluoren-9-yldimethylammonium) dibromideMeSH
| Chemical Formlia |
C38H48N2
| Average Molecliar Weight |
532.8011
| Monoisotopic Molecliar Weight |
532.381749546
| IUPAC Name |
N-{6-[(9H-fluoren-9-yl)dimethylazaniumyl]hexyl}-N,N-dimethyl-9H-fluoren-9-aminium; ethane
| Traditional Name |
N-[6-(9H-fluoren-9-yldimethylammonio)hexyl]-N,N-dimethyl-9H-fluoren-9-aminium; ethane
| CAS Registry Number |
317-52-2
| SMILES |
CC.C[N+](C)(CCCCCC[N+](C)(C)C1C2=C(C=CC=C2)C2=C1C=CC=C2)C1C2=C(C=CC=C2)C2=C1C=CC=C2
| InChI Identifier |
InChI=1S/C36H42N2.C2H6/c1-37(2,35-31-21-11-7-17-27(31)28-18-8-12-22-32(28)35)25-15-5-6-16-26-38(3,4)36-33-23-13-9-19-29(33)30-20-10-14-24-34(30)36;1-2/h7-14,17-24,35-36H,5-6,15-16,25-26H2,1-4H3;1-2H3/q+2;
| InChI Key |
UUNOBWWOFTYQRY-UHFFFAOYSA-N
| Chemical Taxonomy |
| Description |
This compound belongs to the class of chemical entities known as saturated hydrocarbons. These are hydrocarbons that contains only saturated carbon atoms, which are linked to one another through single bonds. These includes alkanes and cycloalkanes.
| Kingdom |
Chemical entities
| Super Class |
Organic compounds
| Class |
Hydrocarbons
| Sub Class |
Saturated hydrocarbons
| Direct Parent |
Saturated hydrocarbons
| Alternative Parents |
Not Available
| Substituents |
Saturated hydrocarbon
Aromatic homopolycyclic compound
| Molecliar Framework |
Not Available
| External Descriptors |
Not Available
| Ontology |
| Status |
Expected but not Quantified
| Origin |
Drug
| Biofunction |
Muscle Relaxants
| Application |
Pharmaceutical
| Cellliar locations |
Cytoplasm
| Physical Properties |
| State |
Solid
| Experimental Properties |
| Property |
Value |
Reference |
Melting Point153.5 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogP-0.06Not Available
| Predicted Properties |
| Property |
Value |
Source |
logP-0.28ChemAxon
pKa (Strongest Acidic)16.64ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 Å2ChemAxon
Rotatable Bond Count9ChemAxon
Refractivity184.49 m3·mol-1ChemAxon
Polarizability60.46 Å3ChemAxon
Number of Rings6ChemAxon
Bioavailability1ChemAxon
Rlie of FiveYesChemAxon
Ghose FilterYesChemAxon
Vebers RlieYesChemAxon
MDDR-like RlieYesChemAxon
| Spectra |
| Spectra |
Not Available
| Biological Properties |
| Cellliar Locations |
Cytoplasm
| Biofluid Locations |
Blood
Urine
| Tissue Location |
Not Available
| Pathways |
Not Available
| Normal Concentrations |
| Biofluid |
Status |
Age |
Condition |
Reference |
Details |
BloodExpected but not Quantified Not AvailableNot AvailableTaking drug identified by DrugBank entry DB00941
21059682
details
UrineExpected but not Quantified Not AvailableNot AvailableTaking drug identified by DrugBank entry DB00941
21059682
details
|
| Abnormal Concentrations |
|
Not Available
| Associated Disorders and Diseases |
| Disease References |
None
| Associated OMIM IDs |
None
| External Links |
| DrugBank ID |
DB00941
| DrugBank Metabolite ID |
Not Available
| Phenol Explorer Compound ID |
Not Available
| Phenol Explorer Metabolite ID |
Not Available
| FoodDB ID |
Not Available
| KNApSAcK ID |
Not Available
| Chemspider ID |
26329511
| KEGG Compound ID |
Not Available
| BioCyc ID |
Not Available
| BiGG ID |
Not Available
| Wikipedia Link |
Hexafluronium_bromide
| NuGOwiki Link |
HMDB15076
| Metagene Link |
HMDB15076
| METLIN ID |
Not Available
| PubChem Compound |
Not Available
| PDB ID |
Not Available
| ChEBI ID |
Not Available
Product: NSC 23767 (trihydrochloride)
References |
| Synthesis Reference |
Not Available |
| Material Safety Data Sheet (MSDS) |
Not Available |
| General References |
Not Available |
Enzymes
- General function:
- Involved in carboxylesterase activity
- Specific function:
- Esterase with broad substrate specificity. Contributes to the inactivation of the neurotransmitter acetylcholine. Can degrade neurotoxic organophosphate esters.
- Gene Name:
- BCHE
- Uniprot ID:
- P06276
- Molecular weight:
- 68417.575
References
- Schuh FR: Interaction of hexafluorenium with human plasma cholinesterase in comparison with hexamethonium. Naunyn Schmiedebergs Arch Pharmacol. 1976;293(1):11-3. [PubMed:948350 ]
- Chen X, Ji ZL, Chen YZ: TTD: Therapeutic Target Database. Nucleic Acids Res. 2002 Jan 1;30(1):412-5. [PubMed:11752352 ]
PMID: 11916905
