Thymol blue sodium salt (CED0011092)

Record Information
Version1.0
Creation Date2026-04-06 01:14:43 UTC
Update Date2026-05-20 19:39:52 UTC
SynCED IDCED0011092
Secondary Accession Numbers
  • CHEM114161
Identification
Common NameThymol blue sodium salt
ClassSmall Molecule
Description
Thymol blue sodium salt belongs to the benzofuranones, a subclass of benzofurans within the organic compounds. It is an organoheterocyclic compound with the formula C27H29NaO5S and an average molecular weight of 488.57 g/mol.
Contaminant Type
  • Phenolic Antioxidant
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC27H29NaO5S
Average Molecular Mass488.570 g/mol
Monoisotopic Mass488.163 g/mol
CAS Registry Number62625-21-2
IUPAC NameNot Available
Traditional NameNot Available
SMILES[Na+].CC(C)C1=C(O)C=C(C)C(=C1)C1(OS(=O)(=O)C2=CC=CC=C12)C1=CC(C(C)C)=C([O-])C=C1C
InChI IdentifierInChI=1/C27H30O5S.Na/c1-15(2)19-13-22(17(5)11-24(19)28)27(21-9-7-8-10-26(21)33(30,31)32-27)23-14-20(16(3)4)25(29)12-18(23)6;/h7-16,28-29H,1-6H3;/q;+1/p-1
InChI KeyBAVBEHWEOJMHDS-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
Toxicity Values
Toxicity ValueOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalToxicity RatingReference
1285.0 Log mg/kg [720:2300]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
CEDs000491Industrial manufacturing & chemical processingNot Available
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
CEDs000744Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.Wastewater, sanitation & biosolidsPubChem
Pathways
0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Heat shock protein HSP 90-alpha structureClick to view 3D structureHeat shock protein HSP 90-alphaP07900HumansPredicted (SEA)
Prediction Confidence Score
0.238
Applicability Domain
0.281 Low confidence
Statistical Significance
0.046
Supporting Reference Compounds
109
E-value
357.795
Heat shock protein HSP 90-beta structureClick to view 3D structureHeat shock protein HSP 90-betaP08238HumansPredicted (SEA)
Prediction Confidence Score
0.228
Applicability Domain
0.281 Low confidence
Statistical Significance
0.0062
Supporting Reference Compounds
30
E-value
48.2665
Protein deacetylase HDAC6 structureClick to view 3D structureProtein deacetylase HDAC6Q9UBN7HumansPredicted (SEA)
Prediction Confidence Score
0.223
Applicability Domain
0.233 Low confidence
Statistical Significance
0.5096
Supporting Reference Compounds
553
E-value
3966.96
Histone deacetylase 1 structureClick to view 3D structureHistone deacetylase 1Q13547HumansPredicted (SEA)
Prediction Confidence Score
0.223
Applicability Domain
0.233 Low confidence
Statistical Significance
0.48
Supporting Reference Compounds
497
E-value
3736.76
Histone deacetylase 3 structureClick to view 3D structureHistone deacetylase 3O15379HumansPredicted (SEA)
Prediction Confidence Score
0.218
Applicability Domain
0.233 Low confidence
Statistical Significance
0.3723
Supporting Reference Compounds
257
E-value
2898.17
Histone deacetylase 8 structureClick to view 3D structureHistone deacetylase 8Q9BY41HumansPredicted (SEA)
Prediction Confidence Score
0.214
Applicability Domain
0.224 Low confidence
Statistical Significance
0.4692
Supporting Reference Compounds
317
E-value
3652.84
Click to view 3D structureReverse transcriptaseQ06347Human immunodeficiency virus 2Predicted (SEA)
Prediction Confidence Score
0.207
Applicability Domain
0.207 Low confidence
Statistical Significance
0.0037
Supporting Reference Compounds
1
E-value
28.5707
Click to view 3D structureATP-binding cassette sub-family C member 8Q09429Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.205
Applicability Domain
0.205 Low confidence
Statistical Significance
0.0055
Supporting Reference Compounds
1
E-value
42.8949
Prostaglandin G/H synthase 1 structureClick to view 3D structureProstaglandin G/H synthase 1P23219HumansPredicted (SEA)
Prediction Confidence Score
0.2
Applicability Domain
0.236 Low confidence
Statistical Significance
0.3573
Supporting Reference Compounds
136
E-value
2781.4
Click to view 3D structureBeta-ketoacyl-ACP-synthase IIIO77078Plasmodium falciparumPredicted (SEA)
Prediction Confidence Score
0.197
Applicability Domain
0.197 Low confidence
Statistical Significance
0.0176
Supporting Reference Compounds
1
E-value
136.859
Thymidylate synthase structureClick to view 3D structureThymidylate synthaseP00469Lactobacillus caseiPredicted (SEA)
Prediction Confidence Score
0.196
Applicability Domain
0.21 Low confidence
Statistical Significance
0.0423
Supporting Reference Compounds
33
E-value
329.614
Estrogen receptor structureClick to view 3D structureEstrogen receptorP03372HumansPredicted (SEA)
Prediction Confidence Score
0.195
Applicability Domain
0.212 Low confidence
Statistical Significance
0.4242
Supporting Reference Compounds
201
E-value
3302.44
Histone deacetylase 5 structureClick to view 3D structureHistone deacetylase 5Q9UQL6HumansPredicted (SEA)
Prediction Confidence Score
0.194
Applicability Domain
0.224 Low confidence
Statistical Significance
0.5371
Supporting Reference Compounds
172
E-value
4181.36
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)
Prediction Confidence Score
0.193
Applicability Domain
0.224 Low confidence
Statistical Significance
0.6013
Supporting Reference Compounds
407
E-value
4680.84
Histone deacetylase 2 structureClick to view 3D structureHistone deacetylase 2Q92769HumansPredicted (SEA)
Prediction Confidence Score
0.192
Applicability Domain
0.224 Low confidence
Statistical Significance
0.7165
Supporting Reference Compounds
307
E-value
5578.21
Endoplasmin structureClick to view 3D structureEndoplasminP14625HumansPredicted (SEA)
Prediction Confidence Score
0.192
Applicability Domain
0.234 Low confidence
Statistical Significance
0.07
Supporting Reference Compounds
31
E-value
545.1
Histone deacetylase 7 structureClick to view 3D structureHistone deacetylase 7Q8WUI4HumansPredicted (SEA)
Prediction Confidence Score
0.191
Applicability Domain
0.233 Low confidence
Statistical Significance
0.5424
Supporting Reference Compounds
148
E-value
4222.46
Cytochrome P450 2C9 structureClick to view 3D structureCytochrome P450 2C9P11712HumansPredicted (SEA)
Prediction Confidence Score
0.19
Applicability Domain
0.221 Low confidence
Statistical Significance
0.9635
Supporting Reference Compounds
1245
E-value
7500.77
Cytochrome P450 3A4 structureClick to view 3D structureCytochrome P450 3A4P08684HumansPredicted (SEA)
Prediction Confidence Score
0.189
Applicability Domain
0.207 Low confidence
Statistical Significance
0.9722
Supporting Reference Compounds
1538
E-value
7568.42
Click to view 3D structureThymidylate synthaseC3SWJ7Escherichia coliPredicted (SEA)
Prediction Confidence Score
0.189
Applicability Domain
0.194 Low confidence
Statistical Significance
0.0465
Supporting Reference Compounds
24
E-value
362.232
Click to view 3D structureThymidylate synthaseP0CS13Cryptococcus neoformans var. neoformans B-3501APredicted (SEA)
Prediction Confidence Score
0.188
Applicability Domain
0.194 Low confidence
Statistical Significance
0.0054
Supporting Reference Compounds
7
E-value
42.35
Epidermal growth factor receptor structureClick to view 3D structureEpidermal growth factor receptorP00533HumansPredicted (SEA)
Prediction Confidence Score
0.188
Applicability Domain
0.232 Low confidence
Statistical Significance
0.9455
Supporting Reference Compounds
1301
E-value
7360.33
Poly [ADP-ribose] polymerase tankyrase-1 structureClick to view 3D structurePoly [ADP-ribose] polymerase tankyrase-1O95271HumansPredicted (SEA)
Prediction Confidence Score
0.188
Applicability Domain
0.212 Low confidence
Statistical Significance
0.4385
Supporting Reference Compounds
94
E-value
3413.77
Aldo-keto reductase family 1 member B1 structureClick to view 3D structureAldo-keto reductase family 1 member B1P15121HumansPredicted (SEA)
Prediction Confidence Score
0.186
Applicability Domain
0.224 Low confidence
Statistical Significance
0.2926
Supporting Reference Compounds
84
E-value
2277.71
Mitochondrial import inner membrane translocase subunit TIM23 structureClick to view 3D structureMitochondrial import inner membrane translocase subunit TIM23P32897Saccharomyces cerevisiae S288cPredicted (SEA)
Prediction Confidence Score
0.186
Applicability Domain
0.212 Low confidence
Statistical Significance
0.3969
Supporting Reference Compounds
75
E-value
3089.68
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available