Allyldodecyldimethylammonium chloride (CED0000355)

Record Information
Version1.0
Creation Date2026-04-04 23:47:45 UTC
Update Date2026-04-04 23:47:45 UTC
SynCED IDCED0000355
Secondary Accession Numbers
  • CHEM085398
Identification
Common NameAllyldodecyldimethylammonium chloride
ClassSmall Molecule
Description
Allyldodecyldimethylammonium chloride belongs to the quaternary ammonium salts, a subclass of organonitrogen compounds within the organic compounds. It has the formula C17H36N and an average molecular weight of 289.93 g/mol.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC17H36N
Average Molecular Mass289.930 g/mol
Monoisotopic Mass254.285 g/mol
CAS Registry Number31978-07-1
IUPAC NameNot Available
Traditional NameNot Available
SMILES[Cl-].CCCCCCCCCCCC[N+](C)(C)CC=C
InChI IdentifierInChI=1/C17H36N.ClH/c1-5-7-8-9-10-11-12-13-14-15-17-18(3,4)16-6-2;/h6H,2,5,7-17H2,1,3-4H3;1H/q+1;/p-1
InChI KeyICYLLRVIJXEBBI-UHFFFAOYSA-M
Chemical Taxonomy
ClassificationNot classified
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 PropertiesNot Available
Spectra
SpectraNot Available
Toxicity Profile
Toxicity Values
Toxicity ValueOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalToxicity RatingReference
250.0 Log mg/kg [140:440]RatLD50oralpredictedNot AvailableNot Available
Toxicity / Toxin ClassNot Available
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
CEDs000561Perfumes Within Detergents And Soaps?Perfumes within detergents and soaps are synthetic fragrance compounds added to enhance the sensory experience of cleaning products.Household cleaning & consumer productsNot Available
CEDs000563Soap Detergents?Soap detergents are synthetic surfactants designed to enhance the cleaning efficacy of water by reducing surface tension, allowing for better interaction with dirt and grease.Household cleaning & consumer productsNot Available
CEDs000630Toys?Toys, particularly those made from synthetic materials such as plastics, can be a source of chemical contamination due to the presence of various additives and compounds used in their production.Recreation & sports surfacesNot Available
CEDs000696Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.Industrial manufacturing & chemical processingNot Available
CEDs000698Jewellery?Jewellery production often involves the use of various synthetic chemicals during the extraction and processing of metals.Mining & metal processingNot Available
CEDs000741Pigment Pastes?Pigment pastes are concentrated dispersions of pigments used to impart color and properties to materials.Paper, pulp & fiber productsNot Available
CEDs000743Sludge Treatment?Sludge treatment involves the processing of waste materials generated from wastewater treatment plants, which often contain a variety of organic and inorganic substances.Wastewater, sanitation & biosolidsNot Available
CEDs000744Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.Wastewater, sanitation & biosolidsNot Available
Pathways
0 pathwaysPathway Source: PathBank

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)
Prediction Confidence Score
0.483
Applicability Domain
0.483
Statistical Significance
1.00e-05
Supporting Reference Compounds
1
E-value
0.0778492
Click to view 3D structurePhospholipase BQ9P8P2Cryptococcus neoformansPredicted (SEA)
Prediction Confidence Score
0.48
Applicability Domain
0.48
Statistical Significance
2.00e-05
Supporting Reference Compounds
1
E-value
0.155698
Click to view 3D structureStreptokinase AP10520Streptococcus pyogenes serotype M1Predicted (SEA)
Prediction Confidence Score
0.295
Applicability Domain
0.519
Statistical Significance
0.0256
Supporting Reference Compounds
425
E-value
198.983
All-trans-retinol dehydrogenase [NAD(+)] ADH7 structureClick to view 3D structureAll-trans-retinol dehydrogenase [NAD(+)] ADH7P40394HumansPredicted (SEA)
Prediction Confidence Score
0.281
Applicability Domain
0.281 Low confidence
Statistical Significance
5.70e-04
Supporting Reference Compounds
1
E-value
4.43741
Tyrosine-protein phosphatase non-receptor type 1 structureClick to view 3D structureTyrosine-protein phosphatase non-receptor type 1P18031HumansPredicted (SEA)
Prediction Confidence Score
0.247
Applicability Domain
0.25 Low confidence
Statistical Significance
0.0612
Supporting Reference Compounds
197
E-value
476.515
Peroxisome proliferator-activated receptor alpha structureClick to view 3D structurePeroxisome proliferator-activated receptor alphaQ07869HumansPredicted (SEA)
Prediction Confidence Score
0.247
Applicability Domain
0.25 Low confidence
Statistical Significance
0.084
Supporting Reference Compounds
127
E-value
654.245
Ubiquitin-conjugating enzyme E2 N structureClick to view 3D structureUbiquitin-conjugating enzyme E2 NP61088HumansPredicted (SEA)
Prediction Confidence Score
0.244
Applicability Domain
0.294 Low confidence
Statistical Significance
0.0042
Supporting Reference Compounds
46
E-value
32.6967
Peroxisome proliferator-activated receptor gamma structureClick to view 3D structurePeroxisome proliferator-activated receptor gammaP37231HumansPredicted (SEA)
Prediction Confidence Score
0.243
Applicability Domain
0.256 Low confidence
Statistical Significance
0.1268
Supporting Reference Compounds
192
E-value
987.206
Peroxisome proliferator-activated receptor delta structureClick to view 3D structurePeroxisome proliferator-activated receptor deltaQ03181HumansPredicted (SEA)
Prediction Confidence Score
0.242
Applicability Domain
0.25 Low confidence
Statistical Significance
0.0661
Supporting Reference Compounds
89
E-value
514.272
Transient receptor potential cation channel subfamily V member 2 structureClick to view 3D structureTransient receptor potential cation channel subfamily V member 2Q9WUD2Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.238
Applicability Domain
0.25 Low confidence
Statistical Significance
0.0064
Supporting Reference Compounds
21
E-value
49.7457
Click to view 3D structureSolute carrier family 22 member 2Q9R0W2Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.236
Applicability Domain
0.4
Statistical Significance
6.90e-04
Supporting Reference Compounds
14
E-value
5.3716
Click to view 3D structureFatty-acid amide hydrolase 1O00519HumansPredicted (SEA)
Prediction Confidence Score
0.225
Applicability Domain
0.243 Low confidence
Statistical Significance
0.1857
Supporting Reference Compounds
106
E-value
1445.58
Click to view 3D structureSphingosine-1-phosphate lyase 1Q8CHN6Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.224
Applicability Domain
0.224 Low confidence
Statistical Significance
9.50e-04
Supporting Reference Compounds
1
E-value
7.39568
G-protein coupled receptor 84 structureClick to view 3D structureG-protein coupled receptor 84Q9NQS5HumansPredicted (SEA)
Prediction Confidence Score
0.224
Applicability Domain
0.25 Low confidence
Statistical Significance
0.006
Supporting Reference Compounds
15
E-value
47.0209
Click to view 3D structureCannabinoid receptor 1P20272Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.224
Applicability Domain
0.243 Low confidence
Statistical Significance
0.0645
Supporting Reference Compounds
83
E-value
502.05
Seed linoleate 9S-lipoxygenase structureClick to view 3D structureSeed linoleate 9S-lipoxygenaseP24095Glycine maxPredicted (SEA)
Prediction Confidence Score
0.222
Applicability Domain
0.222 Low confidence
Statistical Significance
3.90e-04
Supporting Reference Compounds
1
E-value
3.03612
Palmitoyltransferase ZDHHC20 structureClick to view 3D structurePalmitoyltransferase ZDHHC20Q5W0Z9HumansPredicted (SEA)
Prediction Confidence Score
0.221
Applicability Domain
0.256 Low confidence
Statistical Significance
0.0013
Supporting Reference Compounds
3
E-value
9.88685
Acetylcholinesterase structureClick to view 3D structureAcetylcholinesteraseP22303HumansPredicted (SEA)
Prediction Confidence Score
0.221
Applicability Domain
0.308
Statistical Significance
0.3967
Supporting Reference Compounds
406
E-value
3087.97
Click to view 3D structurePalmitoyltransferase ZDHHC2Q9UIJ5HumansPredicted (SEA)
Prediction Confidence Score
0.217
Applicability Domain
0.256 Low confidence
Statistical Significance
0.0032
Supporting Reference Compounds
3
E-value
24.8339
Click to view 3D structureCAI-1 autoinducer sensor kinase/phosphatase CqsSQ9KM66Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)Predicted (SEA)
Prediction Confidence Score
0.216
Applicability Domain
0.216 Low confidence
Statistical Significance
0.0036
Supporting Reference Compounds
1
E-value
28.1814
Click to view 3D structureSarcoplasmic/endoplasmic reticulum calcium ATPase 3Q64518Mus musculusPredicted (SEA)
Prediction Confidence Score
0.216
Applicability Domain
0.216 Low confidence
Statistical Significance
0.0098
Supporting Reference Compounds
1
E-value
76.5258
Muscarinic acetylcholine receptor M2 structureClick to view 3D structureMuscarinic acetylcholine receptor M2P08172HumansPredicted (SEA)
Prediction Confidence Score
0.216
Applicability Domain
0.243 Low confidence
Statistical Significance
0.4594
Supporting Reference Compounds
373
E-value
3576.24
Geranylgeranyl pyrophosphate synthase structureClick to view 3D structureGeranylgeranyl pyrophosphate synthaseO95749HumansPredicted (SEA)
Prediction Confidence Score
0.215
Applicability Domain
0.216 Low confidence
Statistical Significance
0.0044
Supporting Reference Compounds
15
E-value
33.9423
Click to view 3D structureFarnesyl pyrophosphate synthaseQ0GKD7Leishmania donovaniPredicted (SEA)
Prediction Confidence Score
0.215
Applicability Domain
0.216 Low confidence
Statistical Significance
0.003
Supporting Reference Compounds
14
E-value
23.6662
Click to view 3D structureMitochondrial carnitine/acylcarnitine carrier proteinO43772HumansPredicted (SEA)
Prediction Confidence Score
0.213
Applicability Domain
0.213 Low confidence
Statistical Significance
0.0023
Supporting Reference Compounds
1
E-value
17.8275
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available