Toluenedisulphonic acid (CED0000179)

Record Information
Version1.0
Creation Date2026-04-04 23:59:19 UTC
Update Date2026-04-04 23:59:19 UTC
SynCED IDCED0000179
Secondary Accession Numbers
  • CHEM085775
Identification
Common NameToluenedisulphonic acid
ClassSmall Molecule
Description
Toluenedisulphonic acid 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 C7H8O6S2 and an average molecular weight of 252.26 g/mol.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC7H8O6S2
Average Molecular Mass252.260 g/mol
Monoisotopic Mass251.976 g/mol
CAS Registry NumberNot Available
IUPAC NameNot Available
Traditional NameNot Available
SMILESOS(=O)(=O)C(C1=CC=CC=C1)S(O)(=O)=O
InChI IdentifierInChI=1/C7H8O6S2/c1-5-3-2-4-6(14(8,9)10)7(5)15(11,12)13/h2-4H,1H3,(H,8,9,10)(H,11,12,13)
InChI KeyLOIHNWJKFVJSJT-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
5650.0 Log mg/kg [3200:10000]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
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
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
CEDs000642Footwear?Footwear production often involves the use of various synthetic chemicals, such as adhesives, dyes, and treatments, which can contribute to environmental contamination.Textiles, leather & furnishingsPubChem
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
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
Pathways
0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Mandelate racemase structureClick to view 3D structureMandelate racemaseP11444Pseudomonas putidaPredicted (SEA)
Prediction Confidence Score
0.393
Applicability Domain
0.393
Statistical Significance
4.00e-05
Supporting Reference Compounds
1
E-value
0.311397
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)
Prediction Confidence Score
0.305
Applicability Domain
0.346
Statistical Significance
0.041
Supporting Reference Compounds
472
E-value
319.104
Histone deacetylase 4 structureClick to view 3D structureHistone deacetylase 4P56524HumansPredicted (SEA)
Prediction Confidence Score
0.305
Applicability Domain
0.379
Statistical Significance
0.0192
Supporting Reference Compounds
185
E-value
149.393
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)
Prediction Confidence Score
0.301
Applicability Domain
0.346
Statistical Significance
0.0375
Supporting Reference Compounds
407
E-value
291.779
Carbonic anhydrase 4 structureClick to view 3D structureCarbonic anhydrase 4P22748HumansPredicted (SEA)
Prediction Confidence Score
0.3
Applicability Domain
0.346
Statistical Significance
0.0141
Supporting Reference Compounds
193
E-value
109.767
Histone deacetylase 1 structureClick to view 3D structureHistone deacetylase 1Q13547HumansPredicted (SEA)
Prediction Confidence Score
0.292
Applicability Domain
0.379
Statistical Significance
0.0853
Supporting Reference Compounds
497
E-value
664.21
Histone deacetylase 5 structureClick to view 3D structureHistone deacetylase 5Q9UQL6HumansPredicted (SEA)
Prediction Confidence Score
0.291
Applicability Domain
0.379
Statistical Significance
0.0223
Supporting Reference Compounds
172
E-value
173.759
Carbonic anhydrase 9 structureClick to view 3D structureCarbonic anhydrase 9Q16790HumansPredicted (SEA)
Prediction Confidence Score
0.289
Applicability Domain
0.304
Statistical Significance
0.046
Supporting Reference Compounds
372
E-value
357.873
Protein deacetylase HDAC6 structureClick to view 3D structureProtein deacetylase HDAC6Q9UBN7HumansPredicted (SEA)
Prediction Confidence Score
0.288
Applicability Domain
0.379
Statistical Significance
0.0966
Supporting Reference Compounds
553
E-value
751.946
Carbonic anhydrase 6 structureClick to view 3D structureCarbonic anhydrase 6P23280HumansPredicted (SEA)
Prediction Confidence Score
0.286
Applicability Domain
0.346
Statistical Significance
0.0165
Supporting Reference Compounds
151
E-value
128.14
Carbonic anhydrase 12 structureClick to view 3D structureCarbonic anhydrase 12O43570HumansPredicted (SEA)
Prediction Confidence Score
0.285
Applicability Domain
0.304
Statistical Significance
0.0458
Supporting Reference Compounds
332
E-value
356.316
Click to view 3D structureCocaine esteraseO00748HumansPredicted (SEA)
Prediction Confidence Score
0.285
Applicability Domain
0.333
Statistical Significance
0.0013
Supporting Reference Compounds
40
E-value
9.88685
Liver carboxylesterase 1 structureClick to view 3D structureLiver carboxylesterase 1P23141HumansPredicted (SEA)
Prediction Confidence Score
0.285
Applicability Domain
0.333
Statistical Significance
0.0041
Supporting Reference Compounds
55
E-value
31.6068
Carbonic anhydrase 7 structureClick to view 3D structureCarbonic anhydrase 7P43166HumansPredicted (SEA)
Prediction Confidence Score
0.284
Applicability Domain
0.346
Statistical Significance
0.0301
Supporting Reference Compounds
242
E-value
234.404
Click to view 3D structureStreptokinase AP10520Streptococcus pyogenes serotype M1Predicted (SEA)
Prediction Confidence Score
0.283
Applicability Domain
0.333
Statistical Significance
0.0389
Supporting Reference Compounds
425
E-value
302.756
Histone deacetylase 7 structureClick to view 3D structureHistone deacetylase 7Q8WUI4HumansPredicted (SEA)
Prediction Confidence Score
0.283
Applicability Domain
0.379
Statistical Significance
0.0257
Supporting Reference Compounds
148
E-value
199.839
Carboxypeptidase A1 structureClick to view 3D structureCarboxypeptidase A1P00730Bos taurusPredicted (SEA)
Prediction Confidence Score
0.281
Applicability Domain
0.303
Statistical Significance
0.0019
Supporting Reference Compounds
9
E-value
14.6357
5-hydroxytryptamine receptor 2A structureClick to view 3D structure5-hydroxytryptamine receptor 2AP28223HumansPredicted (SEA)
Prediction Confidence Score
0.279
Applicability Domain
0.346
Statistical Significance
0.1336
Supporting Reference Compounds
955
E-value
1040.3
Histone deacetylase 2 structureClick to view 3D structureHistone deacetylase 2Q92769HumansPredicted (SEA)
Prediction Confidence Score
0.277
Applicability Domain
0.379
Statistical Significance
0.0747
Supporting Reference Compounds
307
E-value
581.534
Cytochrome P450 2D6 structureClick to view 3D structureCytochrome P450 2D6P10635HumansPredicted (SEA)
Prediction Confidence Score
0.275
Applicability Domain
0.3
Statistical Significance
0.2273
Supporting Reference Compounds
1130
E-value
1769.51
72 kDa type IV collagenase structureClick to view 3D structure72 kDa type IV collagenaseP08253HumansPredicted (SEA)
Prediction Confidence Score
0.272
Applicability Domain
0.289 Low confidence
Statistical Significance
0.0835
Supporting Reference Compounds
400
E-value
650.352
Protein RecA structureClick to view 3D structureProtein RecAP9WHJ3Mycobacterium tuberculosisPredicted (SEA)
Prediction Confidence Score
0.272
Applicability Domain
0.333
Statistical Significance
0.039
Supporting Reference Compounds
296
E-value
303.69
Carbonic anhydrase structureClick to view 3D structureCarbonic anhydraseQ5AJ71Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)Predicted (SEA)
Prediction Confidence Score
0.271
Applicability Domain
0.346
Statistical Significance
0.014
Supporting Reference Compounds
68
E-value
109.3
Kynureninase structureClick to view 3D structureKynureninaseQ16719HumansPredicted (SEA)
Prediction Confidence Score
0.27
Applicability Domain
0.289 Low confidence
Statistical Significance
6.30e-04
Supporting Reference Compounds
2
E-value
4.9045
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2Q3I4V7Cryptococcus neoformansPredicted (SEA)
Prediction Confidence Score
0.27
Applicability Domain
0.346
Statistical Significance
0.0118
Supporting Reference Compounds
60
E-value
92.0956
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available