4-dodecoxy-4-oxo-3-sulfobutanoic acid (CED0255517)

Record Information
Version1.0
Creation Date2026-08-28 21:52:15 UTC
Update Date2026-08-28 21:52:15 UTC
SynCED IDCED0255517
Secondary Accession Numbers
  • CHEM300273
Identification
Common Name4-dodecoxy-4-oxo-3-sulfobutanoic acid
ClassSmall Molecule
Description
4-dodecoxy-4-oxo-3-sulfobutanoic acid is an organic compound with the formula C16H30O7S and an average molecular weight of 366.50 g/mol. 4-dodecoxy-4-oxo-3-sulfobutanoic acid belongs to the fatty acids and conjugates, a subclass of fatty acyls within the organic compounds. This substance is identified as being found in or released from one recorded source: household cleaning and consumer products, specifically soap dispensers.
Contaminant TypeNot Available
Chemical Structure
SynonymsNot Available
Chemical FormulaC16H30O7S
Average Molecular MassNot Available
Monoisotopic Mass366.171 g/mol
CAS Registry Number121532-36-3
IUPAC NameNot Available
Traditional NameNot Available
SMILESCCCCCCCCCCCCOC(=O)C(CC(=O)O)S(=O)(=O)O
InChI IdentifierInChI=1S/C16H30O7S/c1-2-3-4-5-6-7-8-9-10-11-12-23-16(19)14(13-15(17)18)24(20,21)22/h14H,2-13H2,1H3,(H,17,18)(H,20,21,22)
InChI KeyQAILABCGXUUVHT-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
2571.0 Log mg/kg [1400:4600]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 EffectRelationshipDirectionDescriptionReference
Exposure Sources
Source IDSourceSectorReference
CEDs000010Insecticides?Insecticides are synthetic chemicals designed to control or eliminate insect pests that threaten crops and other agricultural products.Agriculture & land managementPubChem
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 & cosmeticsPubChem
CEDs000511Conductors Or Conductive Bodies Characterised By The Conductive Materials?Conductors, or conductive bodies, are materials that allow the flow of electrical current, typically made from metals such as copper, aluminum, or silver.Electrical & Electronic EquipmentPubChem
CEDs000519Electrodes?Electrodes, used in various electrical and electronic applications, can be a source of synthetic chemical contamination due to the materials from which they are constructed and the processes involved in their manufacturing.Electrical & Electronic EquipmentPubChem
CEDs000524Hybrid Capacitors?Hybrid capacitors are energy storage devices that combine the properties of electrolytic and supercapacitors, utilizing a combination of electrochemical principles to achieve higher energy density and power density.Electrical & Electronic EquipmentPubChem
CEDs000545Food Preservation?Food preservation often involves the use of synthetic chemicals, such as preservatives, flavor enhancers, and color additives, to extend shelf life and enhance the sensory qualities of food products.Food, food processing & cookwarePubChem
CEDs000555Bleaching Agents?Bleaching agents are chemical substances used to whiten or lighten materials, often employed in various cleaning products for their stain removal and disinfecting properties.Household cleaning & consumer productsPubChem
CEDs000556Cigar Cigarettes?Cigar cigarettes are a source of synthetic chemical contamination due to the combustion of various tobacco blends and additives.Household cleaning & consumer productsPubChem
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 productsPubChem
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 productsPubChem
CEDs000564Soap Dispensers?Soap dispensers, commonly used for dispensing liquid soaps and sanitizers, can become a source of synthetic chemical contamination due to the materials used in their construction and the products they dispense.Household cleaning & consumer productsPubChem
CEDs000580Manufacture Preparation Of Tobacco Products?The manufacture and preparation of tobacco products involve various processes that can result in the introduction of synthetic chemicals into the environment.Industrial manufacturing & chemical processingPubChem
CEDs000581Paper Making Machines?Paper making machines utilize various synthetic chemicals throughout the production process, including additives, coatings, and bleaching agents.Industrial manufacturing & chemical processingPubChem
CEDs000596Acaricides?Acaricides are synthetic chemicals specifically designed to target and control mite populations that can damage crops and plants.Agriculture & land managementPubChem
CEDs000600Herbicides And Algicides?Herbicides and algicides are synthetic chemicals primarily used to control unwanted plants and algae in various environments.Agriculture & land managementPubChem
CEDs000609Aftershave?Aftershave is a grooming product typically used to soothe and protect the skin following shaving.Personal care & cosmeticsPubChem
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 & cosmeticsPubChem
CEDs000611Anti Perspirants Or Body Deoderants?Antiperspirants and body deodorants commonly contain synthetic chemicals such as aluminum compounds, parabens, and synthetic fragrances.Personal care & cosmeticsPubChem
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 & cosmeticsPubChem
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 & cosmeticsPubChem
CEDs000614Essential Oils Or Perfumes?Essential oils and perfumes are complex mixtures of volatile compounds derived from natural or synthetic sources, commonly used for their aromatic properties.Personal care & cosmeticsPubChem
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 & cosmeticsPubChem
CEDs000617Lip Care Products?Lip care products, including lipsticks, balms, and glosses, often contain a variety of synthetic chemicals such as parabens, phthalates, and synthetic fragrances.Personal care & cosmeticsPubChem
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 & cosmeticsPubChem
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 surfacesPubChem
CEDs000631Anthraquinone Dyes?Anthraquinone dyes are a class of synthetic organic compounds characterized by their vibrant colors and stability, making them widely used in various applications, particularly in coloring textiles and leather.Textiles, leather & furnishingsPubChem
CEDs000632Apparel?Apparel production often involves the use of various synthetic chemicals, including dyes, finishing agents, and preservatives.Textiles, leather & furnishingsPubChem
CEDs000633Azo Dyes?Azo dyes are synthetic organic compounds characterized by the presence of one or more azo groups (-N=N-), which are widely used for coloring textiles, leather, and furnishings.Textiles, leather & furnishingsPubChem
CEDs000659Transfer Printing?Transfer printing is a process used to apply designs and patterns onto various substrates, commonly utilizing synthetic dyes and inks that can contain hazardous chemicals.Textiles, leather & furnishingsPubChem
CEDs000665Fire Extinguishers?Fire extinguishers contain various synthetic chemicals designed to suppress flames and prevent the spread of fire.Fire suppression systems & agentsPubChem
CEDs000688Glass Coatings?Glass coatings are synthetic chemical formulations applied to glass surfaces to enhance properties such as durability, UV resistance, and aesthetic appeal.Building & ConstructionPubChem
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 processingPubChem
CEDs000727Printing Machines Or Presses?Printing machines or presses commonly utilize synthetic chemicals such as inks, solvents, and cleaning agents.Paper, pulp & fiber productsPubChem
CEDs000734Coating Compositions?Coating compositions, which include paints, sealants, and varnishes, are formulated with a variety of synthetic chemicals such as solvents, resins, pigments, and additives.Building & ConstructionPubChem
CEDs000738Cooling Circuit Water?Cooling circuit water is utilized in various industrial processes to absorb and dissipate heat generated during operations.Industrial manufacturing & chemical processingPubChem
CEDs000739Inks?Inks are complex mixtures composed of pigments or dyes, solvents, resins, and additives used primarily for printing and writing applications.Paper, pulp & fiber productsPubChem
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 productsPubChem
CEDs000741Pigment Pastes?Pigment pastes are concentrated dispersions of pigments used to impart color and properties to materials.Paper, pulp & fiber productsPubChem
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 & biosolidsPubChem
CEDs000744Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.Wastewater, sanitation & biosolidsPubChem
Pathways
0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Tyrosine-protein phosphatase non-receptor type 1 structureClick to view 3D structureTyrosine-protein phosphatase non-receptor type 1P18031HumansPredicted (SEA)
Prediction Confidence Score
0.359
Applicability Domain
0.382
Statistical Significance
0.0031
Supporting Reference Compounds
197
E-value
23.9776
Peroxisome proliferator-activated receptor alpha structureClick to view 3D structurePeroxisome proliferator-activated receptor alphaQ07869HumansPredicted (SEA)
Prediction Confidence Score
0.359
Applicability Domain
0.382
Statistical Significance
0.0044
Supporting Reference Compounds
127
E-value
34.3315
Click to view 3D structurePutative inactive group IIC secretory phospholipase A2Q5R387HumansPredicted (SEA)
Prediction Confidence Score
0.354
Applicability Domain
0.354
Statistical Significance
1.00e-04
Supporting Reference Compounds
1
E-value
0.778492
Peroxisome proliferator-activated receptor delta structureClick to view 3D structurePeroxisome proliferator-activated receptor deltaQ03181HumansPredicted (SEA)
Prediction Confidence Score
0.35
Applicability Domain
0.382
Statistical Significance
0.0038
Supporting Reference Compounds
89
E-value
29.3492
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
0.349
Applicability Domain
0.349
Statistical Significance
0.0016
Supporting Reference Compounds
1
E-value
12.378
G-protein coupled receptor 84 structureClick to view 3D structureG-protein coupled receptor 84Q9NQS5HumansPredicted (SEA)
Prediction Confidence Score
0.342
Applicability Domain
0.382
Statistical Significance
6.80e-04
Supporting Reference Compounds
15
E-value
5.29375
Peroxisome proliferator-activated receptor gamma structureClick to view 3D structurePeroxisome proliferator-activated receptor gammaP37231HumansPredicted (SEA)
Prediction Confidence Score
0.327
Applicability Domain
0.382
Statistical Significance
0.0098
Supporting Reference Compounds
192
E-value
76.5258
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
0.326
Applicability Domain
0.382
Statistical Significance
0.0016
Supporting Reference Compounds
21
E-value
12.6894
Click to view 3D structureHistone deacetylase 11Q96DB2HumansPredicted (SEA)
Prediction Confidence Score
0.304
Applicability Domain
0.382
Statistical Significance
0.0161
Supporting Reference Compounds
149
E-value
125.182
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
0.3
Applicability Domain
0.3
Statistical Significance
5.20e-04
Supporting Reference Compounds
1
E-value
4.04816
Acylcarnitine hydrolase structureClick to view 3D structureAcylcarnitine hydrolaseQ91WG0Mus musculusPredicted (SEA)
Prediction Confidence Score
0.293
Applicability Domain
0.341
Statistical Significance
2.70e-04
Supporting Reference Compounds
2
E-value
2.10193
Fatty acid-binding protein, adipocyte structureClick to view 3D structureFatty acid-binding protein, adipocyteP15090HumansPredicted (SEA)
Prediction Confidence Score
0.285
Applicability Domain
0.382
Statistical Significance
0.0016
Supporting Reference Compounds
19
E-value
12.3002
Click to view 3D structureFatty-acid amide hydrolase 1O00519HumansPredicted (SEA)
Prediction Confidence Score
0.283
Applicability Domain
0.325
Statistical Significance
0.0243
Supporting Reference Compounds
106
E-value
188.94
Click to view 3D structurePalmitoyltransferase ZDHHC2Q9UIJ5HumansPredicted (SEA)
Prediction Confidence Score
0.282
Applicability Domain
0.333
Statistical Significance
2.90e-04
Supporting Reference Compounds
3
E-value
2.25763
Click to view 3D structureCocaine esteraseO00748HumansPredicted (SEA)
Prediction Confidence Score
0.282
Applicability Domain
0.341
Statistical Significance
0.0014
Supporting Reference Compounds
40
E-value
10.9767
Click to view 3D structureMitochondrial carnitine/acylcarnitine carrier proteinO43772HumansPredicted (SEA)
Prediction Confidence Score
0.28
Applicability Domain
0.28 Low confidence
Statistical Significance
4.80e-04
Supporting Reference Compounds
1
E-value
3.73676
Click to view 3D structureLysophosphatidic acid receptor 3Q9UBY5HumansPredicted (SEA)
Prediction Confidence Score
0.279
Applicability Domain
0.308
Statistical Significance
0.0021
Supporting Reference Compounds
21
E-value
16.1926
Palmitoyltransferase ZDHHC20 structureClick to view 3D structurePalmitoyltransferase ZDHHC20Q5W0Z9HumansPredicted (SEA)
Prediction Confidence Score
0.279
Applicability Domain
0.333
Statistical Significance
1.90e-04
Supporting Reference Compounds
3
E-value
1.47914
Fatty-acid amide hydrolase 1 structureClick to view 3D structureFatty-acid amide hydrolase 1P97612Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.279
Applicability Domain
0.313
Statistical Significance
0.0173
Supporting Reference Compounds
102
E-value
135.068
Lysophosphatidic acid receptor 2 structureClick to view 3D structureLysophosphatidic acid receptor 2Q9HBW0HumansPredicted (SEA)
Prediction Confidence Score
0.278
Applicability Domain
0.308
Statistical Significance
0.0017
Supporting Reference Compounds
30
E-value
13.0008
Liver carboxylesterase structureClick to view 3D structureLiver carboxylesteraseQ29550Sus scrofaPredicted (SEA)
Prediction Confidence Score
0.278
Applicability Domain
0.341
Statistical Significance
6.80e-04
Supporting Reference Compounds
20
E-value
5.29375
Click to view 3D structureCG8425-PA [Drosophila melanogaster]A1ZA98Drosophila melanogasterPredicted (SEA)
Prediction Confidence Score
0.276
Applicability Domain
0.341
Statistical Significance
4.10e-04
Supporting Reference Compounds
4
E-value
3.19182
Free fatty acid receptor 1 structureClick to view 3D structureFree fatty acid receptor 1O14842HumansPredicted (SEA)
Prediction Confidence Score
0.276
Applicability Domain
0.382
Statistical Significance
0.0141
Supporting Reference Compounds
56
E-value
109.845
Polyunsaturated fatty acid 5-lipoxygenase structureClick to view 3D structurePolyunsaturated fatty acid 5-lipoxygenaseP09917HumansPredicted (SEA)
Prediction Confidence Score
0.276
Applicability Domain
0.286 Low confidence
Statistical Significance
0.0245
Supporting Reference Compounds
182
E-value
190.653
Click to view 3D structureCannabinoid receptor 1P20272Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.275
Applicability Domain
0.308
Statistical Significance
0.0106
Supporting Reference Compounds
83
E-value
82.5202
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available