4-nonanoyloxybenzenesulfonic acid (CED0249741)

Record Information
Version1.0
Creation Date2026-08-28 14:47:00 UTC
Update Date2026-08-28 14:47:00 UTC
Accession NumberCHEM294282
Identification
Common Name4-nonanoyloxybenzenesulfonic acid
ClassSmall Molecule
Description
4-nonanoyloxybenzenesulfonic acid belongs to the phenol esters, a class of benzenoids within the organic compounds. This organic compound has the formula C15H22O5S and an average molecular weight of 314.40 g/mol. It has been identified in one recorded source, specifically in the preparation of wort associated with food, food processing, and cookware.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC15H22O5S
Average Molecular MassNot Available
Monoisotopic Mass314.119 g/mol
CAS Registry Number102568-16-1
IUPAC NameNot Available
Traditional NameNot Available
SMILESCCCCCCCCC(=O)OC1=CC=C(C=C1)S(=O)(=O)O
InChI IdentifierInChI=1S/C15H22O5S/c1-2-3-4-5-6-7-8-15(16)20-13-9-11-14(12-10-13)21(17,18)19/h9-12H,2-8H2,1H3,(H,17,18,19)
InChI KeyVNEUMNOZRFLRPI-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
2199.0Log mg/kg[1200:3900]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
550Preparation Of WortFood, food processing & cookwareNot Available
612Body Washing Or Cleaning ImplementsPersonal care & cosmeticsNot Available
638Decorating TextilesTextiles, leather & furnishingsNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structureAcidic phospholipase A2 CM-IP00602Naja mossambicaPredicted (SEA)0.700643
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)0.155698
UDP-3-O-acyl-N-acetylglucosamine deacetylase structureClick to view 3D structureUDP-3-O-acyl-N-acetylglucosamine deacetylaseO67648Aquifex aeolicus (strain VF5)Predicted (SEA)5.3716
Click to view 3D structureMitochondrial carnitine/acylcarnitine carrier proteinO43772HumansPredicted (SEA)0.700643
Click to view 3D structureMacrophage scavenger receptor types I and IIP30204Mus musculusPredicted (SEA)1.71268
Platelet glycoprotein 4 structureClick to view 3D structurePlatelet glycoprotein 4P16671HumansPredicted (SEA)0.934191
Peroxisome proliferator-activated receptor alpha structureClick to view 3D structurePeroxisome proliferator-activated receptor alphaQ07869HumansPredicted (SEA)50.5241
Tyrosine-protein phosphatase non-receptor type 1 structureClick to view 3D structureTyrosine-protein phosphatase non-receptor type 1P18031HumansPredicted (SEA)37.3676
Peroxisome proliferator-activated receptor delta structureClick to view 3D structurePeroxisome proliferator-activated receptor deltaQ03181HumansPredicted (SEA)43.8291
Click to view 3D structureTransient receptor potential cation channel subfamily V member 3Q8K424Mus musculusPredicted (SEA)23.744
Click to view 3D structureTransient receptor potential cation channel subfamily V member 2Q9WUD2Rattus norvegicusPredicted (SEA)13.5458
G-protein coupled receptor 84 structureClick to view 3D structureG-protein coupled receptor 84Q9NQS5HumansPredicted (SEA)6.38364
Click to view 3D structureHistone deacetylase 11Q96DB2HumansPredicted (SEA)93.8862
Peroxisome proliferator-activated receptor gamma structureClick to view 3D structurePeroxisome proliferator-activated receptor gammaP37231HumansPredicted (SEA)95.7545
72 kDa type IV collagenase structureClick to view 3D structure72 kDa type IV collagenaseP08253HumansPredicted (SEA)268.113
Autotaxin structureClick to view 3D structureAutotaxinQ13822HumansPredicted (SEA)10.5875
Click to view 3D structureTrehalose-phosphataseA8NS89Brugia malayiPredicted (SEA)2.80257
Click to view 3D structureLysophosphatidic acid receptor 3Q9UBY5HumansPredicted (SEA)8.56341
Click to view 3D structureCAI-1 autoinducer sensor kinase/phosphatase CqsSQ9KM66Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)Predicted (SEA)3.19182
Click to view 3D structureAlkaline ceramidase 2Q5QJU3HumansPredicted (SEA)14.7914
Click to view 3D structureFatty-acid amide hydrolase 1P97612Rattus norvegicusPredicted (SEA)60.5667
Lysophosphatidic acid receptor 2 structureClick to view 3D structureLysophosphatidic acid receptor 2Q9HBW0HumansPredicted (SEA)8.01847
Click to view 3D structureFatty-acid amide hydrolase 1O00519HumansPredicted (SEA)104.863
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available