5-Sulfosalicylic acid (CED0003527)

Record Information
Version1.0
Creation Date2016-05-26 20:38:33 UTC
Update Date2026-08-24 06:09:15 UTC
Accession NumberCHEM040445
Identification
Common Name5-Sulfosalicylic acid
ClassSmall Molecule
Description
5-Sulfosalicylic acid is an organic compound with the chemical formula C7H6O6S and an average molecular weight of 218.18 g/mol. 5-Sulfosalicylic acid belongs to the benzenesulfonic acids and derivatives, a subclass of benzene and substituted derivatives within the organic compounds. The compound is associated with 25 recorded sources across several sectors. Within the category of electrical and electronic equipment, it is found in or released from electrodes, adjustable resistors, coils, conductive bodies characterised by the conductive materials, and electrically stimulated smoking devices. In household cleaning and consumer products, it is linked to bleaching agents, perfumes within detergents and soaps, cigar cigarettes, non electric simulated smoking devices, and other smoking requisites. Its presence is also noted in building and construction materials, specifically ladders. Additionally, the compound is related to food, food processing, and cookware, where it is associated with food preservation, fermentation processes for beer, the preparation of malt, the preparation of vinegar, and the preparation of wort.
Contaminant TypeNot Available
Chemical Structure
Synonyms
ValueSource
Sulfosalicylic acidChEBI
SulfosalicylateGenerator
SulphosalicylateGenerator
Sulphosalicylic acidGenerator
5-SulfosalicylateGenerator
5-SulphosalicylateGenerator
5-Sulphosalicylic acidGenerator
2-HydroxysulfO-benzoateHMDB
2-HydroxysulfO-benzoic acidHMDB
5-SulfO-salicylic acidHMDB
Salicylsulfonic acidHMDB
3-Carboxy-4-hydroxybenzenesulfonateMeSH, HMDB
Sulfosalicylic acid, beryllium salt (1:1)MeSH, HMDB
Sulfosalicylic acid, beryllium salt (2:1)MeSH, HMDB
Cesium 5-sulfosalicylateMeSH, HMDB
PhlogosamMeSH, HMDB
PhlogosolMeSH, HMDB
2-Hydroxy-5-sulfobenzoic acidMeSH, HMDB
3-Carboxy-4-hydroxybenzenesulfonic acidMeSH, HMDB
2-Hydroxybenzoic-5-sulfonic acidMeSH, HMDB
Chemical FormulaC7H6O6S
Average Molecular Mass218.184 g/mol
Monoisotopic Mass217.989 g/mol
CAS Registry Number97-05-2
IUPAC Name2-hydroxy-5-sulfobenzoic acid
Traditional Namesulfosalicylic acid
SMILESOC(=O)C1=C(O)C=CC(=C1)S(O)(=O)=O
InChI IdentifierInChI=1S/C7H6O6S/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h1-3,8H,(H,9,10)(H,11,12,13)
InChI KeyYCPXWRQRBFJBPZ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 3-sulfobenzoic acids. These are sulfobenzoic acid carrying the sulfonyl group at the 3-position of the benzene group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzenesulfonic acids and derivatives
Direct Parent3-sulfobenzoic acids
Alternative Parents
Substituents
  • 3-sulfobenzoic acid
  • Sulfosalicylic acid or derivatives
  • Hydroxybenzoic acid
  • Salicylic acid or derivatives
  • Salicylic acid
  • Benzenesulfonyl group
  • 1-sulfo,2-unsubstituted aromatic compound
  • Benzoic acid or derivatives
  • Benzoic acid
  • Arylsulfonic acid or derivatives
  • Benzoyl
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Vinylogous acid
  • Sulfonyl
  • Organosulfonic acid
  • Organosulfonic acid or derivatives
  • Organic sulfonic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organosulfur compound
  • Organic oxide
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
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 Properties
PropertyValueSource
Water Solubility8.5 g/LALOGPS
logP-0.9ALOGPS
logP1.16ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)-2.8ChemAxon
pKa (Strongest Basic)-6.4ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area111.9 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity45.92 m³·mol⁻¹ChemAxon
Polarizability18.41 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrumsplash10-0g4s-1930000000-36e560b51a65165bbe1cNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS Spectrumsplash10-00di-6091000000-78d2acefdc6ebf2fc327Not AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0002-1900000000-6de3faedb63121f00344Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0002-0920000000-32f0157795ba49794dc4Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-004l-9200000000-6b3daa1157d1bde1d79fNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-004i-9200000000-2947885309af54d87313Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-00bc-8900000000-731b2306df26409ed220Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0002-1920000000-503764f444aea1024633Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0095-3900000000-48f58eee61a9b50c2191Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0uxr-0190000000-8f647f9fa7e7ca2b0819Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0uk9-0690000000-fd44040e7ee6a4a79ce2Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0g29-9400000000-e4a6117e19efda936945Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-01b9-0790000000-c5747bc112a09dc3188bNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00di-0910000000-eb9cc3074f69bd71e87eNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-006x-7900000000-e33605eb7052ea4ed273Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014i-0090000000-eb289379e13b22d23881Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0v4i-0490000000-d5306e40fe6ecce2b6e3Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0ki2-9310000000-45b51a2107fe67e285faNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014i-0090000000-7e581b3a84fcb4c30703Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00di-0930000000-44d31709ffa6119c8b20Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-9300000000-41107f00f345b10226c2Not AvailableView Spectrum
1D NMR13C NMR Spectrum (1D, D2O, predicted)Not AvailableNot AvailableView Spectrum
1D NMR1H NMR Spectrum (1D, D2O, predicted)Not AvailableNot AvailableView Spectrum
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
3262.0Log mg/kg[1800:5800]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
233BrushesPersonal care & cosmeticsNot Available
498LaddersBuilding & ConstructionNot Available
504Adjustable ResistorsElectrical & Electronic EquipmentNot Available
508CoilsElectrical & Electronic EquipmentNot Available
511Conductors Or Conductive Bodies Characterised By The Conductive MaterialsElectrical & Electronic EquipmentNot Available
518Electrically Stimulated Smoking DevicesElectrical & Electronic EquipmentNot Available
519ElectrodesElectrical & Electronic EquipmentNot Available
521Fixed Capacitors And Their ManufactureElectrical & Electronic EquipmentNot Available
524Hybrid CapacitorsElectrical & Electronic EquipmentNot Available
527MagnetsElectrical & Electronic EquipmentNot Available
537Television SystemsElectrical & Electronic EquipmentNot Available
538Thin Magnetic FilmsElectrical & Electronic EquipmentNot Available
544Fermentation Processes For BeerFood, food processing & cookwareNot Available
545Food PreservationFood, food processing & cookwareNot Available
547Preparation Of MaltFood, food processing & cookwareNot Available
548Preparation Of VinegarFood, food processing & cookwareNot Available
550Preparation Of WortFood, food processing & cookwareNot Available
551Processing FishFood, food processing & cookwareNot Available
555Bleaching AgentsHousehold cleaning & consumer productsNot Available
556Cigar CigarettesHousehold cleaning & consumer productsNot Available
559Non Electric Simulated Smoking DevicesHousehold cleaning & consumer productsNot Available
560Other Smoking RequisitesHousehold cleaning & consumer productsNot Available
561Perfumes Within Detergents And SoapsHousehold cleaning & consumer productsNot Available
562Pipe AccessoriesHousehold cleaning & consumer productsNot Available
563Soap DetergentsHousehold cleaning & consumer productsNot Available
569Tobacco Smoke FiltersHousehold cleaning & consumer productsNot Available
580Manufacture Preparation Of Tobacco ProductsIndustrial manufacturing & chemical processingNot Available
581Paper Making MachinesIndustrial manufacturing & chemical processingNot Available
592Marine Propulsion Or SteeringMarine, shipping & aquacultureNot Available
594Ship HullsMarine, shipping & aquacultureNot Available
606Plant Growth RegulatorsAgriculture & land managementNot Available
609AftershavePersonal care & cosmeticsNot Available
610Aftersun ProductsPersonal care & cosmeticsNot Available
611Anti Perspirants Or Body DeoderantsPersonal care & cosmeticsNot Available
613DepilatoriesPersonal care & cosmeticsNot Available
614Essential Oils Or PerfumesPersonal care & cosmeticsNot Available
615Eye Makeup ProductsPersonal care & cosmeticsNot Available
617Lip Care ProductsPersonal care & cosmeticsNot Available
618Lip Makeup ProductsPersonal care & cosmeticsNot Available
632ApparelTextiles, leather & furnishingsNot Available
635ButtonsTextiles, leather & furnishingsNot Available
638Decorating TextilesTextiles, leather & furnishingsNot Available
642FootwearTextiles, leather & furnishingsNot Available
645Inorganic FibresTextiles, leather & furnishingsNot Available
650Purses Luggage Hand BagsTextiles, leather & furnishingsNot Available
652RopesTextiles, leather & furnishingsNot Available
655Slide FastenersTextiles, leather & furnishingsNot Available
657Surface Finishing Of LeatherTextiles, leather & furnishingsNot Available
659Transfer PrintingTextiles, leather & furnishingsNot Available
662Yarns Or ThreadsTextiles, leather & furnishingsNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Hepatocyte nuclear factor 4-gamma structureClick to view 3D structureHepatocyte nuclear factor 4-gammaQ14541HumansPredicted (SEA)0.622794
Carbonic anhydrase 6 structureClick to view 3D structureCarbonic anhydrase 6P23280HumansPredicted (SEA)38.6911
Click to view 3D structureCarbonic anhydrase 15Q99N23Mus musculusPredicted (SEA)29.2713
Hepatocyte nuclear factor 4-alpha structureClick to view 3D structureHepatocyte nuclear factor 4-alphaP41235HumansPredicted (SEA)2.10193
Click to view 3D structureCarbonic anhydrase 5A, mitochondrialP35218HumansPredicted (SEA)70.9206
Click to view 3D structureCarbonic anhydrase 5B, mitochondrialQ9Y2D0HumansPredicted (SEA)62.0458
Carbonic anhydrase 4 structureClick to view 3D structureCarbonic anhydrase 4P22748HumansPredicted (SEA)71.5434
Click to view 3D structureInhibitor of growth protein 2Q9H160HumansPredicted (SEA)4.67095
Click to view 3D structureBeta-carbonic anhydrase 1P9WPJ7Mycobacterium tuberculosisPredicted (SEA)42.1164
Click to view 3D structureDelta carbonic anhydraseQ5U9J1Conticribra weissflogiiPredicted (SEA)28.0257
Click to view 3D structureCarbonic anhydraseQ6FTL6Candida glabrata CBS 138Predicted (SEA)47.2545
Click to view 3D structureCarbonic anhydrase 2Q3I4V7Cryptococcus neoformansPredicted (SEA)40.7151
Click to view 3D structureCarbonic anhydraseQ5AJ71Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)Predicted (SEA)47.0988
Click to view 3D structureGag-Pol polyproteinP03354Rous sarcoma virus (strain Prague C) (RSV-PrC)Predicted (SEA)1.32344
Click to view 3D structureCarbonic anhydrase 4Q95323Bos taurusPredicted (SEA)64.4592
Carbonic anhydrase 3 structureClick to view 3D structureCarbonic anhydrase 3P07451HumansPredicted (SEA)32.4631
Click to view 3D structureAlpha carbonic anhydraseB5SU02Stylophora pistillataPredicted (SEA)32.3853
Click to view 3D structureHTH-type transcriptional regulator MgrAP0C1S0Staphylococcus aureusPredicted (SEA)0.155698
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)57.9198
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)52.8596
Carbonic anhydrase 12 structureClick to view 3D structureCarbonic anhydrase 12O43570HumansPredicted (SEA)57.9198
Click to view 3D structure2-Hydroxyacid oxidase 1Q9WU19Mus musculusPredicted (SEA)0.311397
Carbonic anhydrase 7 structureClick to view 3D structureCarbonic anhydrase 7P43166HumansPredicted (SEA)60.6445
Carbonic anhydrase 14 structureClick to view 3D structureCarbonic anhydrase 14Q9ULX7HumansPredicted (SEA)43.0506
Carbonic anhydrase 9 structureClick to view 3D structureCarbonic anhydrase 9Q16790HumansPredicted (SEA)97.2337
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDHMDB0011725
FooDB IDFDB028407
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia Link5-Sulfosalicylic_acid
Chemspider ID7046
ChEBI ID68555
PubChem Compound ID7322
Kegg Compound IDC16199
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=22770225
2. Sreekumar A, Poisson LM, Rajendiran TM, Khan AP, Cao Q, Yu J, Laxman B, Mehra R, Lonigro RJ, Li Y, Nyati MK, Ahsan A, Kalyana-Sundaram S, Han B, Cao X, Byun J, Omenn GS, Ghosh D, Pennathur S, Alexander DC, Berger A, Shuster JR, Wei JT, Varambally S, Beecher C, Chinnaiyan AM: Metabolomic profiles delineate potential role for sarcosine in prostate cancer progression. Nature. 2009 Feb 12;457(7231):910-4. doi: 10.1038/nature07762.