2-dodecanoyloxybenzenesulfonic acid (CED0265678)

Record Information
Version1.0
Creation Date2026-08-29 11:57:59 UTC
Update Date2026-08-29 11:57:59 UTC
Accession NumberCHEM310690
Identification
Common Name2-dodecanoyloxybenzenesulfonic acid
ClassSmall Molecule
Description
2-dodecanoyloxybenzenesulfonic acid is a chemical compound with the formula C18H28O5S and an average molecular weight of 356.50 g/mol. It has been identified in one recorded source associated with food, food processing, and cookware, specifically in the preparation of wort.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC18H28O5S
Average Molecular MassNot Available
Monoisotopic Mass356.166 g/mol
CAS Registry Number101843-38-3
IUPAC NameNot Available
Traditional NameNot Available
SMILESCCCCCCCCCCCC(=O)OC1=CC=CC=C1S(=O)(=O)O
InChI IdentifierInChI=1S/C18H28O5S/c1-2-3-4-5-6-7-8-9-10-15-18(19)23-16-13-11-12-14-17(16)24(20,21)22/h11-14H,2-10,15H2,1H3,(H,20,21,22)
InChI KeyZDKYIHHSXJTDKX-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
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
2440.0Log mg/kg[1400:4300]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
550Preparation Of WortFood, food processing & cookwareNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
DNA-directed DNA/RNA polymerase mu structureClick to view 3D structureDNA-directed DNA/RNA polymerase muQ9NP87HumansPredicted (SEA)0.0778492
Click to view 3D structureDNA nucleotidylexotransferaseP06526Bos taurusPredicted (SEA)0.0778492
Click to view 3D structureDNA polymerase iotaQ6R3M4Mus musculusPredicted (SEA)0.0778492
Click to view 3D structureAcidic phospholipase A2 CM-IP00602Naja mossambicaPredicted (SEA)0.856341
Click to view 3D structureAlkaline ceramidase 2Q5QJU3HumansPredicted (SEA)2.17978
Ceramide transfer protein structureClick to view 3D structureCeramide transfer proteinQ9Y5P4HumansPredicted (SEA)2.17978
Click to view 3D structureMacrophage scavenger receptor types I and IIP30204Mus musculusPredicted (SEA)2.41333
Platelet glycoprotein 4 structureClick to view 3D structurePlatelet glycoprotein 4P16671HumansPredicted (SEA)1.55698
Click to view 3D structureFe(3+)-Zn(2+) purple acid phosphataseP80366Phaseolus vulgarisPredicted (SEA)3.97031
Click to view 3D structureMitochondrial carnitine/acylcarnitine carrier proteinO43772HumansPredicted (SEA)1.40129
Click to view 3D structureCAI-1 autoinducer sensor kinase/phosphatase CqsSQ9KM66Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)Predicted (SEA)2.49118
Autotaxin structureClick to view 3D structureAutotaxinQ13822HumansPredicted (SEA)9.73115
Click to view 3D structureLysophosphatidic acid receptor 3Q9UBY5HumansPredicted (SEA)6.69503
Peroxisome proliferator-activated receptor alpha structureClick to view 3D structurePeroxisome proliferator-activated receptor alphaQ07869HumansPredicted (SEA)67.8845
Lysophosphatidic acid receptor 2 structureClick to view 3D structureLysophosphatidic acid receptor 2Q9HBW0HumansPredicted (SEA)6.38364
Tyrosine-protein phosphatase non-receptor type 1 structureClick to view 3D structureTyrosine-protein phosphatase non-receptor type 1P18031HumansPredicted (SEA)52.3147
Lysophosphatidic acid receptor 1 structureClick to view 3D structureLysophosphatidic acid receptor 1Q92633HumansPredicted (SEA)8.48557
UDP-3-O-acyl-N-acetylglucosamine deacetylase structureClick to view 3D structureUDP-3-O-acyl-N-acetylglucosamine deacetylaseO67648Aquifex aeolicus (strain VF5)Predicted (SEA)27.7143
Peroxisome proliferator-activated receptor delta structureClick to view 3D structurePeroxisome proliferator-activated receptor deltaQ03181HumansPredicted (SEA)58.5426
Click to view 3D structureFatty-acid amide hydrolase 1O00519HumansPredicted (SEA)93.5748
Click to view 3D structureTransient receptor potential cation channel subfamily V member 2Q9WUD2Rattus norvegicusPredicted (SEA)16.2705
Click to view 3D structureHistone deacetylase 11Q96DB2HumansPredicted (SEA)127.751
G-protein coupled receptor 84 structureClick to view 3D structureG-protein coupled receptor 84Q9NQS5HumansPredicted (SEA)8.01847
Peroxisome proliferator-activated receptor gamma structureClick to view 3D structurePeroxisome proliferator-activated receptor gammaP37231HumansPredicted (SEA)137.404
Click to view 3D structureCytosolic phospholipase A2A4IFJ5Bos taurusPredicted (SEA)7.86277
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available