Bis[2-(hexadecanoyloxy)ethyl]dimethylammonium (CED0145089)

Record Information
Version1.0
Creation Date2026-04-02 22:42:03 UTC
Update Date2026-08-22 12:12:40 UTC
SynCED IDCED0145089
Secondary Accession Numbers
  • CHEM058768
Identification
Common NameBis[2-(hexadecanoyloxy)ethyl]dimethylammonium
ClassSmall Molecule
Description
Bis[2-(hexadecanoyloxy)ethyl]dimethylammonium belongs to the quaternary ammonium salts, a subclass of organonitrogen compounds within the organic compounds. It has the chemical formula C38H76N1O4. With an average molecular weight of 611.00 g/mol, Bis[2-(hexadecanoyloxy)ethyl]dimethylammonium is a heavy molecule.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC38H76N1O4
Average Molecular Mass611.000 g/mol
Monoisotopic Mass610.577 g/mol
CAS Registry NumberNot Available
IUPAC NameNot Available
Traditional NameNot Available
SMILESNot Available
InChI IdentifierInChI=1S/C38H76NO4.ClH/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-37(40)42-35-33-39(3,4)34-36-43-38(41)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;/h5-36H2,1-4H3;1H/q+1;/p-1
InChI KeyRBHTWQXKDSIXSJ-UHFFFAOYSA-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
7486.0 Log mg/kg [4200:13000]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
CEDs000609Aftershave?Aftershave is a grooming product typically used to soothe and protect the skin following shaving.Personal care & cosmeticsNot Available
CEDs000610Aftersun Products?Aftersun products are designed to soothe and hydrate the skin after sun exposure, often containing various synthetic chemicals such as emollients, preservatives, and fragrances.Personal care & cosmeticsNot Available
CEDs000611Anti Perspirants Or Body Deoderants?Antiperspirants and body deodorants commonly contain synthetic chemicals such as aluminum compounds, parabens, and synthetic fragrances.Personal care & cosmeticsNot Available
CEDs000612Body Washing Or Cleaning Implements?Body washing or cleaning implements, such as synthetic sponges, loofahs, and washcloths, can be sources of synthetic chemical contamination due to the materials used in their production.Personal care & cosmeticsNot Available
CEDs000613Depilatories?Depilatories are products designed to remove unwanted hair through the application of synthetic chemicals that break down the protein structure of hair, facilitating its removal.Personal care & cosmeticsNot Available
CEDs000615Eye Makeup Products?Eye makeup products, including mascaras, eyeliners, and eyeshadows, often contain a variety of synthetic chemicals such as pigments, preservatives, and film-forming agents.Personal care & cosmeticsNot Available
CEDs000618Lip Makeup Products?Lip makeup products, such as lipsticks, lip glosses, and lip liners, often contain a variety of synthetic chemicals, including pigments, preservatives, and emollients.Personal care & cosmeticsNot 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
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 structureSodium- and chloride-dependent creatine transporter 1P28570Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.412
Applicability Domain
0.412
Statistical Significance
2.00e-05
Supporting Reference Compounds
1
E-value
0.155698
Click to view 3D structureMitochondrial carnitine/acylcarnitine carrier proteinO43772HumansPredicted (SEA)
Prediction Confidence Score
0.409
Applicability Domain
0.409
Statistical Significance
5.00e-05
Supporting Reference Compounds
1
E-value
0.389246
Autotaxin structureClick to view 3D structureAutotaxinQ13822HumansPredicted (SEA)
Prediction Confidence Score
0.388
Applicability Domain
0.4
Statistical Significance
7.60e-04
Supporting Reference Compounds
40
E-value
5.91654
Click to view 3D structureLysophosphatidic acid receptor 3Q9UBY5HumansPredicted (SEA)
Prediction Confidence Score
0.388
Applicability Domain
0.4
Statistical Significance
3.40e-04
Supporting Reference Compounds
21
E-value
2.64687
Lysophosphatidic acid receptor 1 structureClick to view 3D structureLysophosphatidic acid receptor 1Q92633HumansPredicted (SEA)
Prediction Confidence Score
0.383
Applicability Domain
0.4
Statistical Significance
4.10e-04
Supporting Reference Compounds
31
E-value
3.19182
Lysophosphatidic acid receptor 2 structureClick to view 3D structureLysophosphatidic acid receptor 2Q9HBW0HumansPredicted (SEA)
Prediction Confidence Score
0.382
Applicability Domain
0.391
Statistical Significance
3.80e-04
Supporting Reference Compounds
30
E-value
2.95827
Tyrosine-protein phosphatase non-receptor type 1 structureClick to view 3D structureTyrosine-protein phosphatase non-receptor type 1P18031HumansPredicted (SEA)
Prediction Confidence Score
0.381
Applicability Domain
0.406
Statistical Significance
0.0023
Supporting Reference Compounds
197
E-value
18.1389
Peroxisome proliferator-activated receptor alpha structureClick to view 3D structurePeroxisome proliferator-activated receptor alphaQ07869HumansPredicted (SEA)
Prediction Confidence Score
0.381
Applicability Domain
0.406
Statistical Significance
0.0034
Supporting Reference Compounds
127
E-value
26.6244
Click to view 3D structureLysophosphatidic acid receptor 4Q8BLG2Mus musculusPredicted (SEA)
Prediction Confidence Score
0.367
Applicability Domain
0.367
Statistical Significance
3.60e-04
Supporting Reference Compounds
1
E-value
2.80257
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
0.366
Applicability Domain
0.406
Statistical Significance
0.0011
Supporting Reference Compounds
21
E-value
8.95266
Peroxisome proliferator-activated receptor delta structureClick to view 3D structurePeroxisome proliferator-activated receptor deltaQ03181HumansPredicted (SEA)
Prediction Confidence Score
0.363
Applicability Domain
0.406
Statistical Significance
0.0031
Supporting Reference Compounds
89
E-value
24.0554
Click to view 3D structurePhospholipase BQ9P8P2Cryptococcus neoformansPredicted (SEA)
Prediction Confidence Score
0.355
Applicability Domain
0.355
Statistical Significance
3.00e-05
Supporting Reference Compounds
1
E-value
0.233548
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
0.351
Applicability Domain
0.351
Statistical Significance
2.20e-04
Supporting Reference Compounds
1
E-value
1.71268
Peroxisome proliferator-activated receptor gamma structureClick to view 3D structurePeroxisome proliferator-activated receptor gammaP37231HumansPredicted (SEA)
Prediction Confidence Score
0.345
Applicability Domain
0.406
Statistical Significance
0.0072
Supporting Reference Compounds
192
E-value
55.8957
Putative P2Y purinoceptor 10 structureClick to view 3D structurePutative P2Y purinoceptor 10O00398HumansPredicted (SEA)
Prediction Confidence Score
0.345
Applicability Domain
0.364
Statistical Significance
4.00e-04
Supporting Reference Compounds
10
E-value
3.11397
Muscarinic acetylcholine receptor M1 structureClick to view 3D structureMuscarinic acetylcholine receptor M1P11229HumansPredicted (SEA)
Prediction Confidence Score
0.343
Applicability Domain
0.412
Statistical Significance
0.0101
Supporting Reference Compounds
385
E-value
78.8613
Muscarinic acetylcholine receptor M3 structureClick to view 3D structureMuscarinic acetylcholine receptor M3P20309HumansPredicted (SEA)
Prediction Confidence Score
0.343
Applicability Domain
0.412
Statistical Significance
0.0067
Supporting Reference Compounds
310
E-value
52.0033
Click to view 3D structureCocaine esteraseO00748HumansPredicted (SEA)
Prediction Confidence Score
0.338
Applicability Domain
0.367
Statistical Significance
4.00e-04
Supporting Reference Compounds
40
E-value
3.11397
Click to view 3D structureLysophosphatidic acid receptor 4Q99677HumansPredicted (SEA)
Prediction Confidence Score
0.337
Applicability Domain
0.391
Statistical Significance
2.50e-04
Supporting Reference Compounds
9
E-value
1.94623
Probable G-protein coupled receptor 34 structureClick to view 3D structureProbable G-protein coupled receptor 34Q9UPC5HumansPredicted (SEA)
Prediction Confidence Score
0.334
Applicability Domain
0.364
Statistical Significance
3.70e-04
Supporting Reference Compounds
11
E-value
2.88042
UDP-3-O-acyl-N-acetylglucosamine deacetylase structureClick to view 3D structureUDP-3-O-acyl-N-acetylglucosamine deacetylaseO67648Aquifex aeolicus (strain VF5)Predicted (SEA)
Prediction Confidence Score
0.333
Applicability Domain
0.333
Statistical Significance
0.0025
Supporting Reference Compounds
1
E-value
19.618
Lysophosphatidic acid receptor 6 structureClick to view 3D structureLysophosphatidic acid receptor 6P43657HumansPredicted (SEA)
Prediction Confidence Score
0.331
Applicability Domain
0.391
Statistical Significance
1.90e-04
Supporting Reference Compounds
3
E-value
1.47914
G-protein coupled receptor 84 structureClick to view 3D structureG-protein coupled receptor 84Q9NQS5HumansPredicted (SEA)
Prediction Confidence Score
0.329
Applicability Domain
0.406
Statistical Significance
7.50e-04
Supporting Reference Compounds
15
E-value
5.83869
Muscarinic acetylcholine receptor M5 structureClick to view 3D structureMuscarinic acetylcholine receptor M5P08912HumansPredicted (SEA)
Prediction Confidence Score
0.327
Applicability Domain
0.412
Statistical Significance
0.0085
Supporting Reference Compounds
266
E-value
66.4054
Click to view 3D structureFatty-acid amide hydrolase 1O00519HumansPredicted (SEA)
Prediction Confidence Score
0.326
Applicability Domain
0.361
Statistical Significance
0.008
Supporting Reference Compounds
106
E-value
62.2794
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available