Acetic acid, sulfo-, 1-dodecyl ester, sodium salt (CED0097813)

Record Information
Version1.0
Creation Date2016-05-19 03:27:12 UTC
Update Date2026-05-14 19:30:39 UTC
Accession NumberCHEM010727
Identification
Common NameAcetic acid, sulfo-, 1-dodecyl ester, sodium salt
ClassSmall Molecule
Description
Acetic acid, sulfo-, 1-dodecyl ester, sodium salt is an organic compound with the formula C14H27NaO5S and an average molecular weight of 330.41 g/mol. Acetic acid, sulfo-, 1-dodecyl ester, sodium salt belongs to the organosulfonic acids and derivatives, a subclass of organic sulfonic acids and derivatives within the organic compounds. In industrial applications, this compound serves as a surfactant (surface active agent), a cleaning agent, and a foamant. It has been identified in three recorded sources, including amplifiers and antennas within electrical and electronic equipment, as well as drugs for constipation used in healthcare, pharmaceuticals, and veterinary products. The recorded route of exposure for the compound is rectal.
Contaminant TypeNot Available
Chemical Structure
SynonymsNot Available
Chemical FormulaC14H27NaO5S
Average Molecular Mass330.410 g/mol
Monoisotopic Mass330.148 g/mol
CAS Registry Number1847-58-1
IUPAC NameNot Available
Traditional NameNot Available
SMILES[Na+].CCCCCCCCCCCCOC(=O)CS([O-])(=O)=O
InChI IdentifierInChI=1S/C14H28O5S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-19-14(15)13-20(16,17)18;/h2-13H2,1H3,(H,16,17,18);/q;+1/p-1
InChI KeyUAJTZZNRJCKXJN-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
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrumsplash10-0006-4910000000-a5b25e7fc7b3d48b7affNot AvailableView Spectrum
Toxicity Profile
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Toxicity ValuesNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
253Drugs for constipationHealthcare, pharmaceuticals & veterinary productsNot Available
505AmplifiersElectrical & Electronic EquipmentNot Available
506AntennasElectrical & Electronic EquipmentNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
UDP-3-O-acyl-N-acetylglucosamine deacetylase structureClick to view 3D structureUDP-3-O-acyl-N-acetylglucosamine deacetylaseO67648Aquifex aeolicus (strain VF5)Predicted (SEA)8.40772
Click to view 3D structureMacrophage scavenger receptor types I and IIP30204Mus musculusPredicted (SEA)5.68299
Click to view 3D structureAcylcarnitine hydrolaseQ91WG0Mus musculusPredicted (SEA)1.16774
Peroxisome proliferator-activated receptor alpha structureClick to view 3D structurePeroxisome proliferator-activated receptor alphaQ07869HumansPredicted (SEA)89.6823
Tyrosine-protein phosphatase non-receptor type 1 structureClick to view 3D structureTyrosine-protein phosphatase non-receptor type 1P18031HumansPredicted (SEA)72.3219
G-protein coupled receptor 84 structureClick to view 3D structureG-protein coupled receptor 84Q9NQS5HumansPredicted (SEA)8.09632
Click to view 3D structureCocaine esteraseO00748HumansPredicted (SEA)6.77288
Click to view 3D structureFatty-acid amide hydrolase 1P97612Rattus norvegicusPredicted (SEA)79.6398
Peroxisome proliferator-activated receptor delta structureClick to view 3D structurePeroxisome proliferator-activated receptor deltaQ03181HumansPredicted (SEA)82.4423
Click to view 3D structureLiver carboxylesteraseQ29550Sus scrofaPredicted (SEA)3.42537
Click to view 3D structureTransient receptor potential cation channel subfamily V member 2Q9WUD2Rattus norvegicusPredicted (SEA)19.8516
Click to view 3D structureMitochondrial carnitine/acylcarnitine carrier proteinO43772HumansPredicted (SEA)3.03612
Click to view 3D structureLysophosphatidic acid receptor 3Q9UBY5HumansPredicted (SEA)13.0787
Click to view 3D structureCG8425-PA [Drosophila melanogaster]A1ZA98Drosophila melanogasterPredicted (SEA)2.56902
Lysophosphatidic acid receptor 2 structureClick to view 3D structureLysophosphatidic acid receptor 2Q9HBW0HumansPredicted (SEA)11.1324
Click to view 3D structureFatty-acid amide hydrolase 1O00519HumansPredicted (SEA)162.471
Click to view 3D structurePutative inactive group IIC secretory phospholipase A2Q5R387HumansPredicted (SEA)4.82665
Click to view 3D structureCAI-1 autoinducer sensor kinase/phosphatase CqsSQ9KM66Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)Predicted (SEA)5.76084
Liver carboxylesterase 1 structureClick to view 3D structureLiver carboxylesterase 1P23141HumansPredicted (SEA)33.2416
Lysophosphatidic acid receptor 1 structureClick to view 3D structureLysophosphatidic acid receptor 1Q92633HumansPredicted (SEA)15.1806
Click to view 3D structureCannabinoid receptor 1P20272Rattus norvegicusPredicted (SEA)72.1662
Autotaxin structureClick to view 3D structureAutotaxinQ13822HumansPredicted (SEA)22.187
Peroxisome proliferator-activated receptor gamma structureClick to view 3D structurePeroxisome proliferator-activated receptor gammaP37231HumansPredicted (SEA)286.252
Click to view 3D structureJuvenile hormone esteraseQ9GPG0Manduca sextaPredicted (SEA)4.20386
Putative P2Y purinoceptor 10 structureClick to view 3D structurePutative P2Y purinoceptor 10O00398HumansPredicted (SEA)8.87481
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available