Benzododecinium (CED0024136)

Record Information
Version1.0
Creation Date2026-03-26 19:58:03 UTC
Update Date2026-08-21 20:15:50 UTC
Accession NumberCHEM056273
Identification
Common NameBenzododecinium
ClassSmall Molecule
Description
Benzododecinium is an organic compound with the formula C21H38N1 and an average molecular weight of 304.54 g/mol. Benzododecinium belongs to the phenylmethylamines, a subclass of benzene and substituted derivatives within the organic compounds. This substance is found in or released from 30 recorded sources. Within electrical and electronic equipment, it is associated with amplifiers, antennas, auxiliary devices, electric hearing aids, and conductors or conductive bodies characterised by the conductive materials. In the category of household cleaning and consumer products, it is found in bleaching agents, non electric simulated smoking devices, other smoking requisites, pipe accessories, and perfumes within detergents and soaps, among four other sources. Its presence in food, food processing and cookware is noted in food preservation and the processing of meats. Additionally, it is found in healthcare, pharmaceuticals and veterinary products, specifically medicated dressings. Environmental and structural sources include indoor air, as well as roofs in building and construction. Recorded exposure routes for benzododecinium include inhalation and extracorporeal contact.
Contaminant TypeNot Available
Chemical Structure
Synonyms
ValueSource
Benzyl(dodecyl)dimethylazaniumChEBI
Benzyldimethyldodecylammonium ionChEBI
BenzyldodecyldimethylammoniumChEBI
Dimethyl(benzyl)(dodecyl)aminiumChEBI
DimethyldodecylbenzylammoniumChEBI
DimethyllaurylbenzylammoniumChEBI
Dodecyldimethyl(benzyl)aminiumChEBI
LauryldimethylbenzylammoniumChEBI
N,N-Dimethyl-N-benzyl-1-dodecanaminiumChEBI
N,N-Dimethyl-N-benzyldodecan-1-aminiumChEBI
N-Benzyl-N,N-dimethyl-1-dodecanaminiumChEBI
N-Benzyl-N-dodecyl-N,N-dimethylammoniumChEBI
N-Dodecyl-N,N-dimethylbenzenemethanaminiumChEBI
BZK-C12MeSH
SterinolMeSH
Benzyl dimethyl dodecyl ammoniumMeSH
Dimethyldodecylbenzylammonium chlorideMeSH
Dimethyldodecylbenzylammonium maleate (2:1)MeSH
Dimethyldodecylbenzylammonium nitrateMeSH
AjatinMeSH
Dimethyldodecylbenzylammonium bromideMeSH
ADB-12MeSH
Benzyldimethyldodecylammonium bromideMeSH
Benzyldodecyldimethylammonium chlorideMeSH
Dodecyldimethylbenzylammonium chlorideMeSH
Chemical FormulaC21H38N1
Average Molecular Mass304.541 g/mol
Monoisotopic Mass304.300 g/mol
CAS Registry Number10328-35-5;5459-84-7;12040-60-7;1340-95-0
IUPAC Namebenzyl(dodecyl)dimethylazanium
Traditional Namebenzyl(dodecyl)dimethylazanium
SMILESCCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1
InChI IdentifierInChI=1S/C21H38N/c1-4-5-6-7-8-9-10-11-12-16-19-22(2,3)20-21-17-14-13-15-18-21/h13-15,17-18H,4-12,16,19-20H2,1-3H3/q+1
InChI KeyCYDRXTMLKJDRQH-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenylmethylamines. Phenylmethylamines are compounds containing a phenylmethtylamine moiety, which consists of a phenyl group substituted by an methanamine.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenylmethylamines
Direct ParentPhenylmethylamines
Alternative Parents
Substituents
  • Phenylmethylamine
  • Benzylamine
  • Aralkylamine
  • Tetraalkylammonium salt
  • Quaternary ammonium salt
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organic salt
  • Organonitrogen compound
  • Amine
  • Organic cation
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Organoleptic EffectsNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility4.8e-06 g/LALOGPS
logP2.79ALOGPS
logP2.63ChemAxon
logS-7.8ALOGPS
pKa (Strongest Acidic)18.11ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity111.2 m³·mol⁻¹ChemAxon
Polarizability41.07 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrumsplash10-000x-7960000000-fe5ff9498baba8e8e711Not AvailableView Spectrum
Toxicity Profile
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Toxicity Values
Toxicity ValueUnitValue RangeOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalReference
259.0Log mg/kg[150:460]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
10InsecticidesAgriculture & land managementNot Available
19Indoor airAir, dust & atmospheric transportNot Available
233BrushesPersonal care & cosmeticsNot Available
313Medicated dressingsHealthcare, pharmaceuticals & veterinary productsNot Available
499RoofsBuilding & ConstructionNot Available
505AmplifiersElectrical & Electronic EquipmentNot Available
506AntennasElectrical & Electronic EquipmentNot Available
507Auxiliary DevicesElectrical & Electronic EquipmentNot Available
511Conductors Or Conductive Bodies Characterised By The Conductive MaterialsElectrical & Electronic EquipmentNot Available
516Electric Hearing AidsElectrical & Electronic EquipmentNot Available
517Electric SwitchesElectrical & Electronic EquipmentNot Available
518Electrically Stimulated Smoking DevicesElectrical & Electronic EquipmentNot Available
519ElectrodesElectrical & Electronic EquipmentNot Available
521Fixed Capacitors And Their ManufactureElectrical & Electronic EquipmentNot Available
524Hybrid CapacitorsElectrical & Electronic EquipmentNot Available
525Line Transmission SystemsElectrical & Electronic EquipmentNot Available
527MagnetsElectrical & Electronic EquipmentNot Available
530Radio Transmission SystemsElectrical & Electronic EquipmentNot Available
531RelaysElectrical & Electronic EquipmentNot Available
537Television SystemsElectrical & Electronic EquipmentNot Available
539Video GamesElectrical & Electronic EquipmentNot Available
545Food PreservationFood, food processing & cookwareNot Available
552Processing MeatsFood, food processing & cookwareNot Available
555Bleaching AgentsHousehold cleaning & consumer productsNot Available
559Non Electric Simulated Smoking DevicesHousehold cleaning & consumer productsNot Available
560Other Smoking RequisitesHousehold cleaning & consumer productsNot Available
561Perfumes Within Detergents And SoapsHousehold cleaning & consumer productsNot Available
562Pipe AccessoriesHousehold cleaning & consumer productsNot Available
563Soap DetergentsHousehold cleaning & consumer productsNot Available
564Soap DispensersHousehold cleaning & consumer productsNot Available
566Tobacco PipesHousehold cleaning & consumer productsNot Available
569Tobacco Smoke FiltersHousehold cleaning & consumer productsNot Available
578Making CigarsIndustrial manufacturing & chemical processingNot Available
579Manufacture Of Iron Or SteelIndustrial manufacturing & chemical processingNot Available
580Manufacture Preparation Of Tobacco ProductsIndustrial manufacturing & chemical processingNot Available
581Paper Making MachinesIndustrial manufacturing & chemical processingNot Available
596AcaricidesAgriculture & land managementNot Available
597ChemosterilantsAgriculture & land managementNot Available
600Herbicides And AlgicidesAgriculture & land managementNot Available
602MolluscicidesAgriculture & land managementNot Available
603NematocidesAgriculture & land managementNot Available
604Pest AttractantsAgriculture & land managementNot Available
605Pest RepellantsAgriculture & land managementNot Available
606Plant Growth RegulatorsAgriculture & land managementNot Available
607Rodenticides(1)Agriculture & land managementNot Available
608RodenticidesAgriculture & land managementNot Available
609AftershavePersonal care & cosmeticsNot Available
610Aftersun ProductsPersonal care & cosmeticsNot Available
611Anti Perspirants Or Body DeoderantsPersonal care & cosmeticsNot Available
612Body Washing Or Cleaning ImplementsPersonal care & cosmeticsNot Available
613DepilatoriesPersonal care & cosmeticsNot Available
614Essential Oils Or PerfumesPersonal care & cosmeticsNot Available
615Eye Makeup ProductsPersonal care & cosmeticsNot Available
616Face Mask CosmeticsPersonal care & cosmeticsNot Available
617Lip Care ProductsPersonal care & cosmeticsNot Available
618Lip Makeup ProductsPersonal care & cosmeticsNot Available
619Manicure PedicurePersonal care & cosmeticsNot Available
630ToysRecreation & sports surfacesNot Available
632ApparelTextiles, leather & furnishingsNot Available
633Azo DyesTextiles, leather & furnishingsNot Available
638Decorating TextilesTextiles, leather & furnishingsNot Available
641Foam DyeingTextiles, leather & furnishingsNot Available
642FootwearTextiles, leather & furnishingsNot Available
650Purses Luggage Hand BagsTextiles, leather & furnishingsNot Available
652RopesTextiles, leather & furnishingsNot Available
657Surface Finishing Of LeatherTextiles, leather & furnishingsNot Available
658Touch FastenersTextiles, leather & furnishingsNot Available
659Transfer PrintingTextiles, leather & furnishingsNot Available
662Yarns Or ThreadsTextiles, leather & furnishingsNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structureSodium- and chloride-dependent creatine transporter 1P28570Rattus norvegicusPredicted (SEA)0.155698
Click to view 3D structurePhospholipase BQ9P8P2Cryptococcus neoformansPredicted (SEA)0.155698
Phospholipase C structureClick to view 3D structurePhospholipase CP09598Bacillus cereusPredicted (SEA)0.233548
Click to view 3D structureSarcoplasmic/endoplasmic reticulum calcium ATPase 3Q64518Mus musculusPredicted (SEA)8.87481
Sodium-dependent serotonin transporter structureClick to view 3D structureSodium-dependent serotonin transporterP31645HumansPredicted (SEA)235.805
Sodium-dependent dopamine transporter structureClick to view 3D structureSodium-dependent dopamine transporterQ01959HumansPredicted (SEA)188.862
Click to view 3D structureStreptokinase AP10520Streptococcus pyogenes serotype M1Predicted (SEA)84.7778
Muscarinic acetylcholine receptor M2 structureClick to view 3D structureMuscarinic acetylcholine receptor M2P08172HumansPredicted (SEA)121.056
Sodium-dependent noradrenaline transporter structureClick to view 3D structureSodium-dependent noradrenaline transporterP23975HumansPredicted (SEA)193.3
Alpha-2A adrenergic receptor structureClick to view 3D structureAlpha-2A adrenergic receptorP08913HumansPredicted (SEA)252.932
Substance-K receptor structureClick to view 3D structureSubstance-K receptorP21452HumansPredicted (SEA)165.975
5-hydroxytryptamine receptor 2C structureClick to view 3D structure5-hydroxytryptamine receptor 2CP28335HumansPredicted (SEA)521.901
Ubiquitin-conjugating enzyme E2 N structureClick to view 3D structureUbiquitin-conjugating enzyme E2 NP61088HumansPredicted (SEA)1.16774
Click to view 3D structureAlkaline ceramidase 2Q5QJU3HumansPredicted (SEA)18.9952
Muscarinic acetylcholine receptor M1 structureClick to view 3D structureMuscarinic acetylcholine receptor M1P11229HumansPredicted (SEA)258.771
Muscarinic acetylcholine receptor M3 structureClick to view 3D structureMuscarinic acetylcholine receptor M3P20309HumansPredicted (SEA)184.113
Alpha-2B adrenergic receptor structureClick to view 3D structureAlpha-2B adrenergic receptorP18089HumansPredicted (SEA)280.724
Alpha-2C adrenergic receptor structureClick to view 3D structureAlpha-2C adrenergic receptorP18825HumansPredicted (SEA)335.53
UDP-3-O-acyl-N-acetylglucosamine deacetylase structureClick to view 3D structureUDP-3-O-acyl-N-acetylglucosamine deacetylaseO67648Aquifex aeolicus (strain VF5)Predicted (SEA)50.7577
5-hydroxytryptamine receptor 2A structureClick to view 3D structure5-hydroxytryptamine receptor 2AP28223HumansPredicted (SEA)903.596
Acetylcholinesterase structureClick to view 3D structureAcetylcholinesteraseP22303HumansPredicted (SEA)480.563
Click to view 3D structure1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase gamma-1P08487Bos taurusPredicted (SEA)10.821
Troponin C, slow skeletal and cardiac muscles structureClick to view 3D structureTroponin C, slow skeletal and cardiac musclesP63316HumansPredicted (SEA)9.34191
Adenosine receptor A3 structureClick to view 3D structureAdenosine receptor A3P0DMS8HumansPredicted (SEA)382.629
Ceramide transfer protein structureClick to view 3D structureCeramide transfer proteinQ9Y5P4HumansPredicted (SEA)21.175
Concentrations
Not Available
External Links
DrugBank IDDB13282
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkBenzododecinium bromide
Chemspider ID8424
ChEBI ID135611
PubChem Compound ID8754
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=28257953
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=28930155