(Z)-2-hydroxy-3-sulphonatopropyldimethyl[3-[(1-oxo-9-octadecenyl)amino]propyl]ammonium (CED0129650)

Record Information
Version1.0
Creation Date2026-04-05 08:29:25 UTC
Update Date2026-04-05 08:29:25 UTC
Accession NumberCHEM097136
Identification
Common Name(Z)-2-hydroxy-3-sulphonatopropyldimethyl[3-[(1-oxo-9-octadecenyl)amino]propyl]ammonium
ClassSmall Molecule
Description
(Z)-2-hydroxy-3-sulphonatopropyldimethyl[3-[(1-oxo-9-octadecenyl)amino]propyl]ammonium belongs to the fatty amides, a subclass of fatty acyls within the organic compounds. This compound has the chemical formula C26H53N2O5S. It is associated with one recorded source, appearing in household cleaning and consumer products specifically related to soap dispensers.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC26H53N2O5S
Average Molecular MassNot Available
Monoisotopic Mass505.368 g/mol
CAS Registry Number93941-94-7
IUPAC NameNot Available
Traditional NameNot Available
SMILESNot Available
InChI IdentifierInChI=1/C26H52N2O5S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-26(30)27-21-19-22-28(2,3)23-25(29)24-34(31,32)33/h11-12,25,29H,4-10,13-24H2,1-3H3,(H-,27,30,31,32,33)
InChI KeyCNIGBCBFYDWQHS-QXMHVHEDSA-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
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
6737.0Log mg/kg[3800:12000]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
564Soap DispensersHousehold cleaning & consumer productsNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Peroxisome proliferator-activated receptor gamma structureClick to view 3D structurePeroxisome proliferator-activated receptor gammaP37231HumansPredicted (SEA)52.7818
Peroxisome proliferator-activated receptor alpha structureClick to view 3D structurePeroxisome proliferator-activated receptor alphaQ07869HumansPredicted (SEA)42.4278
Peroxisome proliferator-activated receptor delta structureClick to view 3D structurePeroxisome proliferator-activated receptor deltaQ03181HumansPredicted (SEA)31.6068
Click to view 3D structureTransient receptor potential cation channel subfamily V member 2Q9WUD2Rattus norvegicusPredicted (SEA)13.7793
Click to view 3D structureLysophosphatidic acid receptor 4Q8BLG2Mus musculusPredicted (SEA)5.0602
Click to view 3D structureLysophosphatidic acid receptor 3Q9UBY5HumansPredicted (SEA)11.1324
Click to view 3D structureCannabinoid receptor 1P20272Rattus norvegicusPredicted (SEA)52.4704
Tyrosine-protein phosphatase non-receptor type 1 structureClick to view 3D structureTyrosine-protein phosphatase non-receptor type 1P18031HumansPredicted (SEA)93.0298
Click to view 3D structureFatty-acid amide hydrolase 1O00519HumansPredicted (SEA)142.62
Putative P2Y purinoceptor 10 structureClick to view 3D structurePutative P2Y purinoceptor 10O00398HumansPredicted (SEA)6.46149
Transient receptor potential cation channel subfamily V member 1 structureClick to view 3D structureTransient receptor potential cation channel subfamily V member 1Q8NER1HumansPredicted (SEA)99.9584
Cannabinoid receptor 1 structureClick to view 3D structureCannabinoid receptor 1P21554HumansPredicted (SEA)208.169
Lysophosphatidic acid receptor 1 structureClick to view 3D structureLysophosphatidic acid receptor 1Q92633HumansPredicted (SEA)13.4679
Lysophosphatidic acid receptor 2 structureClick to view 3D structureLysophosphatidic acid receptor 2Q9HBW0HumansPredicted (SEA)11.8331
Cannabinoid receptor 2 structureClick to view 3D structureCannabinoid receptor 2P34972HumansPredicted (SEA)187.694
Platelet glycoprotein 4 structureClick to view 3D structurePlatelet glycoprotein 4P16671HumansPredicted (SEA)6.69503
Fatty acid-binding protein, adipocyte structureClick to view 3D structureFatty acid-binding protein, adipocyteP15090HumansPredicted (SEA)15.7255
Autotaxin structureClick to view 3D structureAutotaxinQ13822HumansPredicted (SEA)30.7504
Click to view 3D structureMitochondrial carnitine/acylcarnitine carrier proteinO43772HumansPredicted (SEA)4.98235
Click to view 3D structureCannabinoid receptor 2P47936Mus musculusPredicted (SEA)70.8428
Click to view 3D structureSodium- and chloride-dependent creatine transporter 1P28570Rattus norvegicusPredicted (SEA)2.64687
Click to view 3D structureFatty-acid amide hydrolase 1P97612Rattus norvegicusPredicted (SEA)297.618
Click to view 3D structureCannabinoid receptor 1P47746Mus musculusPredicted (SEA)56.9078
Probable G-protein coupled receptor 34 structureClick to view 3D structureProbable G-protein coupled receptor 34Q9UPC5HumansPredicted (SEA)20.2408
Click to view 3D structureLysophosphatidic acid receptor 4Q99677HumansPredicted (SEA)8.32987
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available