Sodium diethylbenzenesulphonate (CED0000237)

Record Information
Version1.0
Creation Date2026-04-05 04:43:14 UTC
Update Date2026-04-05 04:43:14 UTC
Accession NumberCHEM092671
Identification
Common NameSodium diethylbenzenesulphonate
ClassSmall Molecule
Description
Sodium diethylbenzenesulphonate belongs to the benzenesulfonic acids and derivatives, a subclass of benzene and substituted derivatives within the organic compounds. It is classified under the superclass of benzenoids. This compound has the formula C10H14O3S and an average molecular weight of 236.26 g/mol.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC10H14O3S
Average Molecular Mass236.260 g/mol
Monoisotopic Mass214.066 g/mol
CAS Registry Number50856-60-5
IUPAC NameNot Available
Traditional NameNot Available
SMILES[Na+].CCC1=C(CC)C(=CC=C1)S([O-])(=O)=O
InChI IdentifierInChI=1/C10H14O3S.Na/c1-3-8-6-5-7-10(9(8)4-2)14(11,12)13;/h5-7H,3-4H2,1-2H3,(H,11,12,13);/q;+1/p-1
InChI KeySKJRBEMRFHEXMA-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
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
2181.0Log mg/kg[1200:3900]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structureMacrophage scavenger receptor types I and IIP30204Mus musculusPredicted (SEA)9.73115
Click to view 3D structureP2Y purinoceptor 4P51582HumansPredicted (SEA)15.4141
Click to view 3D structureP2X purinoceptor 4P51577Rattus norvegicusPredicted (SEA)28.8821
Click to view 3D structureP2X purinoceptor 2P49653Rattus norvegicusPredicted (SEA)32.0739
P2Y purinoceptor 12 structureClick to view 3D structureP2Y purinoceptor 12Q9H244HumansPredicted (SEA)30.9061
Click to view 3D structureP2Y purinoceptor 2P41231HumansPredicted (SEA)52.7818
Click to view 3D structureP2Y purinoceptor 6Q15077HumansPredicted (SEA)18.2167
Click to view 3D structure5'-nucleotidaseP21588Rattus norvegicusPredicted (SEA)33.9423
Lymphotoxin-alpha structureClick to view 3D structureLymphotoxin-alphaP01374HumansPredicted (SEA)0.467095
Carbonic anhydrase 12 structureClick to view 3D structureCarbonic anhydrase 12O43570HumansPredicted (SEA)721.74
Carbonic anhydrase 9 structureClick to view 3D structureCarbonic anhydrase 9Q16790HumansPredicted (SEA)911.692
Click to view 3D structure4'-phosphopantetheinyl transferase PptTO33336Mycobacterium tuberculosisPredicted (SEA)1.94623
72 kDa type IV collagenase structureClick to view 3D structure72 kDa type IV collagenaseP08253HumansPredicted (SEA)1268.71
Macrophage metalloelastase structureClick to view 3D structureMacrophage metalloelastaseP39900HumansPredicted (SEA)687.798
Collagenase 3 structureClick to view 3D structureCollagenase 3P45452HumansPredicted (SEA)1033.06
Click to view 3D structureBeta-carbonic anhydrase 1P9WPJ7Mycobacterium tuberculosisPredicted (SEA)163.717
Click to view 3D structureP2Y purinoceptor 6Q63371Rattus norvegicusPredicted (SEA)15.2584
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)1462.24
P2Y purinoceptor 1 structureClick to view 3D structureP2Y purinoceptor 1P47900HumansPredicted (SEA)156.166
Click to view 3D structureNucleoside triphosphate diphosphohydrolase 3A6I415Rattus norvegicusPredicted (SEA)3.03612
Matrix metalloproteinase-14 structureClick to view 3D structureMatrix metalloproteinase-14P50281HumansPredicted (SEA)851.281
5-hydroxytryptamine receptor 1A structureClick to view 3D structure5-hydroxytryptamine receptor 1AP08908HumansPredicted (SEA)2471.56
Matrix metalloproteinase-9 structureClick to view 3D structureMatrix metalloproteinase-9P14780HumansPredicted (SEA)1267.7
Click to view 3D structurePROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE)P96878Mycobacterium tuberculosisPredicted (SEA)186.838
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)1518.29
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available