Thonzonium bromide (CED0016851)

Record Information

Version

1.0

Creation Date

2016-05-22 05:05:49 UTC

Update Date

2026-04-04 19:49:22 UTC

Accession Number

CHEM018250

Identification

Common Name

Thonzonium bromide

Class

Small Molecule

Description

Thonzonium bromide is a chemical compound with the molecular formula C32H55BrN4O. Thonzonium bromide belongs to the anisoles, a subclass of phenol ethers within the organic compounds. With an average molecular weight of 591.72 g/mol, Thonzonium bromide is a heavy molecule. This compound is associated with three recorded sources. It is found in or released from household cleaning and consumer products, specifically bleaching agents, as well as electrical and electronic equipment, including electrodes and hybrid capacitors.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Tonzonium bromide	Kegg
Thonzide	Kegg

Chemical Formula

C₃₂H₅₅BrN₄O

Average Molecular Mass

591.723 g/mol

Monoisotopic Mass

590.356 g/mol

CAS Registry Number

553-08-2

IUPAC Name

hexadecyl(2-{[(4-methoxyphenyl)methyl](pyrimidin-2-yl)amino}ethyl)dimethylazanium bromide

Traditional Name

hexadecyl(2-{[(4-methoxyphenyl)methyl](pyrimidin-2-yl)amino}ethyl)dimethylazanium bromide

SMILES

[Br-].CCCCCCCCCCCCCCCC[N+](C)(C)CCN(CC1=CC=C(OC)C=C1)C1=NC=CC=N1

InChI Identifier

InChI=1S/C32H55N4O.BrH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27-36(2,3)28-26-35(32-33-24-19-25-34-32)29-30-20-22-31(37-4)23-21-30;/h19-25H,5-18,26-29H2,1-4H3;1H/q+1;/p-1

InChI Key

WBWDWFZTSDZAIG-UHFFFAOYSA-M

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Phenoxy compound
Anisole
Benzylamine
Dialkylarylamine
Methoxybenzene
Alkyl aryl ether
Aminopyrimidine
Monocyclic benzene moiety
Pyrimidine
Tetraalkylammonium salt
Heteroaromatic compound
Quaternary ammonium salt
Ether
Organoheterocyclic compound
Azacycle
Organic salt
Organic oxygen compound
Amine
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic nitrogen compound
Organopnictogen compound
Organic bromide salt
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	2.1e-05 g/L	ALOGPS
logP	3.53	ALOGPS
logP	4.92	ChemAxon
logS	-7.4	ALOGPS
pKa (Strongest Basic)	3.12	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	38.25 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	171.19 m³·mol⁻¹	ChemAxon
Polarizability	66.03 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-0222390000-7657c41d727b6fa28fd3	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00vl-0594200000-4d77c3e9a4d3a57f643b	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00fr-3950000000-250a68950e2529ac5a36	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-0120190000-f95a01edaf2fb01b3a31	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014j-0667940000-87fa172a070d438e8a2a	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0007-4976500000-24e95d6416a0aa7bf9d1	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
894.0	Log mg/kg	[500:1600]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
10	Insecticides	Agriculture & land management	Not Available
519	Electrodes	Electrical & Electronic Equipment	Not Available
524	Hybrid Capacitors	Electrical & Electronic Equipment	Not Available
555	Bleaching Agents	Household cleaning & consumer products	Not Available
596	Acaricides	Agriculture & land management	Not Available
600	Herbicides And Algicides	Agriculture & land management	Not Available
602	Molluscicides	Agriculture & land management	Not Available
603	Nematocides	Agriculture & land management	Not Available
607	Rodenticides(1)	Agriculture & land management	Not Available
608	Rodenticides	Agriculture & land management	Not Available
611	Anti Perspirants Or Body Deoderants	Personal care & cosmetics	Not Available

Pathways

0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Ubiquitin-conjugating enzyme E2 N	P61088	Humans	Predicted (SEA)	0.467095
Click to view 3D structure	Bcl-2-related protein A1	Q07440	Mus musculus	Predicted (SEA)	1.01204
Click to view 3D structure	Apoptotic protease-activating factor 1	O14727	Humans	Predicted (SEA)	2.41333
Click to view 3D structure	Large T antigen	P03070	Simian virus 40	Predicted (SEA)	10.1204
Click to view 3D structure	Sodium- and chloride-dependent creatine transporter 1	P28570	Rattus norvegicus	Predicted (SEA)	0.389246
Click to view 3D structure	Histamine H1 receptor	P35367	Humans	Predicted (SEA)	319.182
Click to view 3D structure	Cytochrome P450 2D6	P10635	Humans	Predicted (SEA)	751.79
Click to view 3D structure	Histamine H1 receptor	P31389	Cavia porcellus	Predicted (SEA)	122.613
Click to view 3D structure	Sigma non-opioid intracellular receptor 1	Q99720	Humans	Predicted (SEA)	585.27
Click to view 3D structure	Sodium-dependent serotonin transporter	P31645	Humans	Predicted (SEA)	503.217
Click to view 3D structure	Alpha-2A adrenergic receptor	P08913	Humans	Predicted (SEA)	425.446
Click to view 3D structure	Sodium-dependent dopamine transporter	Q01959	Humans	Predicted (SEA)	421.242
Click to view 3D structure	5-hydroxytryptamine receptor 2C	P28335	Humans	Predicted (SEA)	720.962
Click to view 3D structure	Phospholipase C	P09598	Bacillus cereus	Predicted (SEA)	3.65891
Click to view 3D structure	Voltage-gated inwardly rectifying potassium channel KCNH2	Q12809	Humans	Predicted (SEA)	1835.53
Click to view 3D structure	Solute carrier family 2, facilitated glucose transporter member 8	Q9NY64	Humans	Predicted (SEA)	27.1694
Click to view 3D structure	5-hydroxytryptamine receptor 2A	P28223	Humans	Predicted (SEA)	942.521
Click to view 3D structure	5-hydroxytryptamine receptor 2B	P41595	Humans	Predicted (SEA)	673.629
Click to view 3D structure	Histamine H4 receptor	Q9H3N8	Humans	Predicted (SEA)	201.474
Click to view 3D structure	Cytochrome P450 2C19	P33261	Humans	Predicted (SEA)	1219.59
Click to view 3D structure	Cytochrome P450 1A2	P05177	Humans	Predicted (SEA)	1215.69
Click to view 3D structure	Streptokinase A	P10520	Streptococcus pyogenes serotype M1	Predicted (SEA)	459.233
Click to view 3D structure	UDP-3-O-acyl-N-acetylglucosamine deacetylase	O67648	Aquifex aeolicus (strain VF5)	Predicted (SEA)	72.789
Click to view 3D structure	Aromatase	P11511	Humans	Predicted (SEA)	144.644
Click to view 3D structure	Phospholipase B	Q9P8P2	Cryptococcus neoformans	Predicted (SEA)	1.94623