Trimethyl-[(z)-octadec-9-enyl]azanium (CED0280103)

Record Information
Version1.0
Creation Date2026-08-30 09:50:41 UTC
Update Date2026-08-30 09:50:41 UTC
SynCED IDCED0280103
Secondary Accession Numbers
  • CHEM325431
Identification
Common NameTrimethyl-[(z)-octadec-9-enyl]azanium
ClassSmall Molecule
Description
Trimethyl-[(z)-octadec-9-enyl]azanium is a compound with the formula C21H44N+. It has an average molecular weight of 310.60 g/mol.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC21H44N+
Average Molecular MassNot Available
Monoisotopic Mass310.347 g/mol
CAS Registry Number48074-73-3
IUPAC NameNot Available
Traditional NameNot Available
SMILESCCCCCCCCC=CCCCCCCCC[N+](C)(C)C
InChI IdentifierInChI=1S/C21H44N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(2,3)4/h12-13H,5-11,14-21H2,1-4H3/q+1/b13-12-
InChI KeyQYWVQMLYIXYLRE-SEYXRHQNSA-N
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
264.0 Log mg/kg [150:470]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
CEDs000233Brushes?Brushes used in personal care and cosmetics can be a source of synthetic chemical contamination due to the materials and coatings used in their manufacturing.Personal care & cosmeticsNot Available
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
CEDs000657Surface Finishing Of Leather?Surface finishing of leather often involves the use of various synthetic chemicals, including dyes, resins, and finishing agents.Textiles, leather & furnishingsNot Available
CEDs000669PFAS Fire Fighting Foam?PFAS fire fighting foam refers to a class of synthetic foams containing per- and polyfluoroalkyl substances (PFAS), which are designed to suppress flammable liquid fires.Fire suppression systems & agentsNot 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
CEDs000739Inks?Inks are complex mixtures composed of pigments or dyes, solvents, resins, and additives used primarily for printing and writing applications.Paper, pulp & fiber productsNot Available
CEDs000740Paper?Paper production involves the processing of wood fibers and the use of various chemicals, which can lead to synthetic chemical contamination.Paper, pulp & fiber productsNot 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 structurePhospholipase BQ9P8P2Cryptococcus neoformansPredicted (SEA)
Prediction Confidence Score
0.458
Applicability Domain
0.458
Statistical Significance
2.00e-05
Supporting Reference Compounds
1
E-value
0.155698
Peroxisome proliferator-activated receptor gamma structureClick to view 3D structurePeroxisome proliferator-activated receptor gammaP37231HumansPredicted (SEA)
Prediction Confidence Score
0.435
Applicability Domain
0.467
Statistical Significance
0.0022
Supporting Reference Compounds
192
E-value
16.8933
Peroxisome proliferator-activated receptor alpha structureClick to view 3D structurePeroxisome proliferator-activated receptor alphaQ07869HumansPredicted (SEA)
Prediction Confidence Score
0.435
Applicability Domain
0.467
Statistical Significance
0.0018
Supporting Reference Compounds
127
E-value
14.4021
Peroxisome proliferator-activated receptor delta structureClick to view 3D structurePeroxisome proliferator-activated receptor deltaQ03181HumansPredicted (SEA)
Prediction Confidence Score
0.435
Applicability Domain
0.467
Statistical Significance
0.0013
Supporting Reference Compounds
89
E-value
10.1982
Click to view 3D structureSodium- and chloride-dependent creatine transporter 1P28570Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.414
Applicability Domain
0.414
Statistical Significance
2.00e-05
Supporting Reference Compounds
1
E-value
0.155698
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
0.411
Applicability Domain
0.467
Statistical Significance
8.50e-04
Supporting Reference Compounds
21
E-value
6.61718
Click to view 3D structureCannabinoid receptor 1P20272Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.381
Applicability Domain
0.467
Statistical Significance
0.0026
Supporting Reference Compounds
83
E-value
20.3965
Click to view 3D structureFatty-acid amide hydrolase 1O00519HumansPredicted (SEA)
Prediction Confidence Score
0.379
Applicability Domain
0.467
Statistical Significance
0.0031
Supporting Reference Compounds
106
E-value
23.9776
Cannabinoid receptor 1 structureClick to view 3D structureCannabinoid receptor 1P21554HumansPredicted (SEA)
Prediction Confidence Score
0.347
Applicability Domain
0.378
Statistical Significance
0.0062
Supporting Reference Compounds
200
E-value
47.9551
Tyrosine-protein phosphatase non-receptor type 1 structureClick to view 3D structureTyrosine-protein phosphatase non-receptor type 1P18031HumansPredicted (SEA)
Prediction Confidence Score
0.347
Applicability Domain
0.467
Statistical Significance
0.0037
Supporting Reference Compounds
197
E-value
28.5707
Fatty-acid amide hydrolase 1 structureClick to view 3D structureFatty-acid amide hydrolase 1P97612Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.344
Applicability Domain
0.351
Statistical Significance
0.0035
Supporting Reference Compounds
102
E-value
27.6365
Transient receptor potential cation channel subfamily V member 1 structureClick to view 3D structureTransient receptor potential cation channel subfamily V member 1Q8NER1HumansPredicted (SEA)
Prediction Confidence Score
0.342
Applicability Domain
0.378
Statistical Significance
0.0039
Supporting Reference Compounds
104
E-value
30.7504
Cannabinoid receptor 2 structureClick to view 3D structureCannabinoid receptor 2P34972HumansPredicted (SEA)
Prediction Confidence Score
0.341
Applicability Domain
0.378
Statistical Significance
0.0062
Supporting Reference Compounds
175
E-value
48.3444
Click to view 3D structureCannabinoid receptor 1P47746Mus musculusPredicted (SEA)
Prediction Confidence Score
0.337
Applicability Domain
0.382
Statistical Significance
0.0018
Supporting Reference Compounds
42
E-value
14.0907
1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase gamma-1 structureClick to view 3D structure1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase gamma-1P08487Bos taurusPredicted (SEA)
Prediction Confidence Score
0.332
Applicability Domain
0.359
Statistical Significance
4.10e-04
Supporting Reference Compounds
3
E-value
3.19182
Click to view 3D structureStreptokinase AP10520Streptococcus pyogenes serotype M1Predicted (SEA)
Prediction Confidence Score
0.324
Applicability Domain
0.444
Statistical Significance
0.0101
Supporting Reference Compounds
425
E-value
78.9391
Fatty acid-binding protein, adipocyte structureClick to view 3D structureFatty acid-binding protein, adipocyteP15090HumansPredicted (SEA)
Prediction Confidence Score
0.323
Applicability Domain
0.467
Statistical Significance
8.90e-04
Supporting Reference Compounds
19
E-value
6.92858
Click to view 3D structureCannabinoid receptor 2P47936Mus musculusPredicted (SEA)
Prediction Confidence Score
0.319
Applicability Domain
0.325
Statistical Significance
0.0026
Supporting Reference Compounds
39
E-value
20.3186
Click to view 3D structureLysophosphatidic acid receptor 3Q9UBY5HumansPredicted (SEA)
Prediction Confidence Score
0.314
Applicability Domain
0.371
Statistical Significance
0.001
Supporting Reference Compounds
21
E-value
7.86277
Lysophosphatidic acid receptor 2 structureClick to view 3D structureLysophosphatidic acid receptor 2Q9HBW0HumansPredicted (SEA)
Prediction Confidence Score
0.311
Applicability Domain
0.371
Statistical Significance
9.30e-04
Supporting Reference Compounds
30
E-value
7.23998
Click to view 3D structureCannabinoid receptor 2Q9QZN9Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.306
Applicability Domain
0.325
Statistical Significance
8.60e-04
Supporting Reference Compounds
20
E-value
6.69503
Click to view 3D structureLysophosphatidic acid receptor 4Q8BLG2Mus musculusPredicted (SEA)
Prediction Confidence Score
0.304
Applicability Domain
0.304
Statistical Significance
8.20e-04
Supporting Reference Compounds
1
E-value
6.38364
Monoglyceride lipase structureClick to view 3D structureMonoglyceride lipaseQ99685HumansPredicted (SEA)
Prediction Confidence Score
0.301
Applicability Domain
0.351
Statistical Significance
0.0046
Supporting Reference Compounds
76
E-value
35.8106
All-trans-retinol dehydrogenase [NAD(+)] ADH7 structureClick to view 3D structureAll-trans-retinol dehydrogenase [NAD(+)] ADH7P40394HumansPredicted (SEA)
Prediction Confidence Score
0.3
Applicability Domain
0.3
Statistical Significance
4.30e-04
Supporting Reference Compounds
1
E-value
3.34752
Click to view 3D structureEsteraseA3QR02Chilo suppressalisPredicted (SEA)
Prediction Confidence Score
0.297
Applicability Domain
0.297 Low confidence
Statistical Significance
4.60e-04
Supporting Reference Compounds
1
E-value
3.58106
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available