Pyridinium, 1-hexadecyl-, chloride (CED0086396)

Record Information
Version1.0
Creation Date2016-05-19 03:09:16 UTC
Update Date2026-08-24 01:00:50 UTC
Accession NumberCHEM009679
Identification
Common NamePyridinium, 1-hexadecyl-, chloride
ClassSmall Molecule
Description
Pyridinium, 1-hexadecyl-, chloride belongs to the benzoyl derivatives, a subclass of benzene and substituted derivatives within the organic compounds. This compound has a formula of C7H4ClFO and an average molecular weight of 158.56 g/mol. It is utilized in industrial capacities as a surfactant (surface active agent), biocide, anti-static agent, deodorizer, emulsifier, and softener and conditioner; it is further noted as an industrial surfactant (PMC9502382). The substance is found in or released from 22 recorded sources. These include agriculture and land management via pesticides, building and construction via ceilings, and food, food processing and cookware, specifically in the processing of meats and the preparation of vinegar. It is also associated with household cleaning and consumer products, including bleaching agents, pipe accessories, cigar cigarettes, other smoking requisites, and non electric simulated smoking devices. Additionally, it is present in electrical and electronic equipment, such as electric switches, electric hearing aids, discharge lamps, auxiliary devices, antennas, and six other items. Recorded exposure routes for this compound include oral and inhalation. Regarding health effects, Pyridinium, 1-hexadecyl-, chloride has a therapeutic effect on COVID-19 (PMC12955226).
Contaminant Type
  • Pesticide
Chemical Structure
SynonymsNot Available
Chemical FormulaC7H4ClFO
Average Molecular Mass158.560 g/mol
Monoisotopic Mass157.993 g/mol
CAS Registry Number123-03-5
IUPAC Name3-chloro-4-fluorobenzaldehyde
Traditional Name3-chloro-4-fluorobenzaldehyde
SMILESFC1=C(Cl)C=C(C=O)C=C1
InChI IdentifierInChI=1S/C7H4ClFO/c8-6-3-5(4-10)1-2-7(6)9/h1-4H
InChI KeyGVORVQPNNSASDM-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzoyl derivatives. These are organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-).
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoyl derivatives
Direct ParentBenzoyl derivatives
Alternative Parents
Substituents
  • Benzaldehyde
  • Benzoyl
  • Chlorobenzene
  • Aryl-aldehyde
  • Fluorobenzene
  • Halobenzene
  • Aryl chloride
  • Aryl fluoride
  • Aryl halide
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Aldehyde
  • Organofluoride
  • Organohalogen compound
  • Organochloride
  • 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 Solubility0.5 g/LALOGPS
logP2.26ALOGPS
logP2.43ChemAxon
logS-2.5ALOGPS
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity37.66 m³·mol⁻¹ChemAxon
Polarizability13.33 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-0900000000-f8d3303eda69421ffcceNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-0900000000-f8d3303eda69421ffcceNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-1900000000-a9218f7238a6ebfa072aNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-0900000000-8b34d594d045539c868aNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-0900000000-8b34d594d045539c868aNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a6v-9500000000-c7e9e28f9d6b79da573aNot 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
1658.0Log mg/kg[930:2900]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
COVID-19has_therapeutic_effect_onNot AvailablePMC12955226
Exposure Sources
Source IDSourceSectorReference
7PesticidesAgriculture & land managementNot Available
233BrushesPersonal care & cosmeticsNot Available
495CeilingsBuilding & ConstructionNot Available
506AntennasElectrical & Electronic EquipmentNot Available
507Auxiliary DevicesElectrical & Electronic EquipmentNot Available
514Discharge LampsElectrical & Electronic EquipmentNot Available
516Electric Hearing AidsElectrical & Electronic EquipmentNot Available
517Electric SwitchesElectrical & Electronic EquipmentNot Available
518Electrically Stimulated Smoking DevicesElectrical & Electronic EquipmentNot Available
520Emergency Protective DevicesElectrical & Electronic EquipmentNot Available
521Fixed Capacitors And Their ManufactureElectrical & Electronic EquipmentNot Available
525Line Transmission SystemsElectrical & Electronic EquipmentNot Available
527MagnetsElectrical & Electronic EquipmentNot Available
540X Ray TubesElectrical & Electronic EquipmentNot Available
548Preparation Of VinegarFood, food processing & cookwareNot Available
552Processing MeatsFood, food processing & cookwareNot Available
555Bleaching AgentsHousehold cleaning & consumer productsNot Available
556Cigar CigarettesHousehold cleaning & consumer productsNot Available
559Non Electric Simulated Smoking DevicesHousehold cleaning & consumer productsNot Available
560Other Smoking RequisitesHousehold cleaning & consumer productsNot Available
562Pipe AccessoriesHousehold cleaning & consumer productsNot Available
564Soap DispensersHousehold cleaning & consumer productsNot Available
567Tobacco Product CasesHousehold cleaning & consumer productsNot Available
581Paper Making MachinesIndustrial manufacturing & chemical processingNot Available
583Anchoring EquipmentMarine, shipping & aquacultureNot Available
584BuoysMarine, shipping & aquacultureNot Available
597ChemosterilantsAgriculture & land managementNot Available
602MolluscicidesAgriculture & land managementNot Available
604Pest AttractantsAgriculture & land managementNot Available
605Pest RepellantsAgriculture & land managementNot Available
607Rodenticides(1)Agriculture & land managementNot Available
608RodenticidesAgriculture & land managementNot Available
609AftershavePersonal care & cosmeticsNot Available
612Body Washing Or Cleaning ImplementsPersonal care & cosmeticsNot Available
613DepilatoriesPersonal care & cosmeticsNot Available
616Face Mask CosmeticsPersonal care & cosmeticsNot Available
617Lip Care ProductsPersonal care & cosmeticsNot Available
619Manicure PedicurePersonal care & cosmeticsNot Available
620Card GamesRecreation & sports surfacesNot Available
627Roulette GamesRecreation & sports surfacesNot Available
630ToysRecreation & sports surfacesNot Available
631Anthraquinone DyesTextiles, leather & furnishingsNot Available
633Azo DyesTextiles, leather & furnishingsNot Available
635ButtonsTextiles, leather & furnishingsNot Available
638Decorating TextilesTextiles, leather & furnishingsNot Available
641Foam DyeingTextiles, leather & furnishingsNot Available
643HeadwearTextiles, leather & furnishingsNot Available
650Purses Luggage Hand BagsTextiles, leather & furnishingsNot Available
651Purses Money Bags WalletsTextiles, leather & furnishingsNot Available
652RopesTextiles, leather & furnishingsNot Available
653SewingTextiles, leather & furnishingsNot Available
657Surface Finishing Of LeatherTextiles, leather & furnishingsNot Available
659Transfer PrintingTextiles, leather & furnishingsNot Available
662Yarns Or ThreadsTextiles, leather & furnishingsNot Available
663Sanitary EquipmentWastewater, sanitation & biosolidsNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Voltage-gated inwardly rectifying potassium channel KCNH2 structureClick to view 3D structureVoltage-gated inwardly rectifying potassium channel KCNH2Q12809HumansPredicted (SEA)4843.31
Click to view 3D structureCalcium-dependent protein kinase 1P62344Plasmodium falciparum (isolate 3D7)Predicted (SEA)997.871
5-hydroxytryptamine receptor 1A structureClick to view 3D structure5-hydroxytryptamine receptor 1AP08908HumansPredicted (SEA)2620.79
tRNA-dihydrouridine(20) synthase [NAD(P)+]-like structureClick to view 3D structuretRNA-dihydrouridine(20) synthase [NAD(P)+]-likeQ9NX74HumansPredicted (SEA)137.092
Epidermal growth factor receptor structureClick to view 3D structureEpidermal growth factor receptorP00533HumansPredicted (SEA)4182.29
Amine oxidase [flavin-containing] B structureClick to view 3D structureAmine oxidase [flavin-containing] BP27338HumansPredicted (SEA)1650.25
Click to view 3D structureAryl hydrocarbon receptorO02747Oryctolagus cuniculusPredicted (SEA)36.1999
D(2) dopamine receptor structureClick to view 3D structureD(2) dopamine receptorP14416HumansPredicted (SEA)3810.02
Click to view 3D structurePhosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit betaO00750HumansPredicted (SEA)1144.15
5-hydroxytryptamine receptor 2C structureClick to view 3D structure5-hydroxytryptamine receptor 2CP28335HumansPredicted (SEA)3610.41
5-hydroxytryptamine receptor 2A structureClick to view 3D structure5-hydroxytryptamine receptor 2AP28223HumansPredicted (SEA)3845.52
Receptor tyrosine-protein kinase erbB-2 structureClick to view 3D structureReceptor tyrosine-protein kinase erbB-2P04626HumansPredicted (SEA)3721.97
Click to view 3D structure5-hydroxytryptamine receptor 1AP19327Rattus norvegicusPredicted (SEA)2880.5
Vascular endothelial growth factor receptor 2 structureClick to view 3D structureVascular endothelial growth factor receptor 2P35968HumansPredicted (SEA)5372.69
Cytochrome P450 3A4 structureClick to view 3D structureCytochrome P450 3A4P08684HumansPredicted (SEA)6337.08
DNA-dependent protein kinase catalytic subunit structureClick to view 3D structureDNA-dependent protein kinase catalytic subunitP78527HumansPredicted (SEA)1366.57
Aurora kinase A structureClick to view 3D structureAurora kinase AO14965HumansPredicted (SEA)4833.35
Click to view 3D structureLysine--tRNA ligaseQ8IDJ8Plasmodium falciparum (isolate 3D7)Predicted (SEA)729.914
Click to view 3D structurePutative uncharacterized protein pk7O96214Plasmodium falciparumPredicted (SEA)740.813
Calcium-dependent protein kinase 4 structureClick to view 3D structureCalcium-dependent protein kinase 4Q8IBS5Plasmodium falciparum (isolate 3D7)Predicted (SEA)975.529
Click to view 3D structureMitogen-activated protein kinaseQ25917Plasmodium falciparumPredicted (SEA)729.681
Click to view 3D structureProline--tRNA ligaseQ8I5R7Plasmodium falciparum (isolate 3D7)Predicted (SEA)736.064
Click to view 3D structureCdk-related protein kinase 6O77239Plasmodium falciparumPredicted (SEA)893.787
Ephrin type-B receptor 4 structureClick to view 3D structureEphrin type-B receptor 4P54760HumansPredicted (SEA)2341.24
72 kDa type IV collagenase structureClick to view 3D structure72 kDa type IV collagenaseP08253HumansPredicted (SEA)2744.57
Concentrations
Not Available
External Links
DrugBank IDNot Available
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 LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID593866
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References