thymol blue (CED0007978)

Record Information

Version

1.0

Creation Date

2016-06-03 10:11:05 UTC

Update Date

2026-08-22 07:28:41 UTC

Accession Number

CHEM042774

Identification

Common Name

thymol blue

Class

Small Molecule

Description

Thymol blue is an organic compound with the chemical formula C27H30O5S and an average molecular weight of 466.59 g/mol. Regarding its chemical categorization, thymol blue belongs to the benzofuranones, a subclass of benzofurans within the organic compounds. It is further classified under the superclass of organoheterocyclic compounds. This substance is associated with nine recorded sources across various sectors. Within electrical and electronic equipment, it is found in or released from discharge lamps, electric switches, magnets, superconducting magnets and superconducting coils, and superconductive or hyperconductive conductors cables or transmission lines, among one other source. In the category of household cleaning and consumer products, it is linked to pipe accessories and cigar cigarettes. Additionally, thymol blue is found in the food, food processing, and cookware sector, specifically in the processing of meats.

Contaminant Type

Phenolic Antioxidant

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Thymol blue, monosodium salt	MeSH
Thymolsulfonphthalein	MeSH

Chemical Formula

C₂₇H₃₀O₅S

Average Molecular Mass

466.590 g/mol

Monoisotopic Mass

466.181 g/mol

CAS Registry Number

76-61-9

IUPAC Name

3,3-bis[4-hydroxy-2-methyl-5-(propan-2-yl)phenyl]-3H-2,1lambda6-benzoxathiole-1,1-dione

Traditional Name

3,3-bis(4-hydroxy-5-isopropyl-2-methylphenyl)-2,1lambda6-benzoxathiole-1,1-dione

SMILES

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 Identifier

InChI=1S/C27H30O5S/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

InChI Key

PRZSXZWFJHEZBJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzofuranones. These are organic compounds containing a benzene ring fused to a furanone.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzofurans

Sub Class

Benzofuranones

Direct Parent

Benzofuranones

Alternative Parents

Substituents

P-cymene
Aromatic monoterpenoid
Benzofuranone
Bicyclic monoterpenoid
Monoterpenoid
Phthalide
Benzoxathiole
Cumene
Phenylpropane
M-cresol
Phenol
1-hydroxy-2-unsubstituted benzenoid
Toluene
Benzenoid
Monocyclic benzene moiety
Organosulfonic acid ester
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Oxacycle
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.00032 g/L	ALOGPS
logP	4.8	ALOGPS
logP	7.63	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	9.75	ChemAxon
pKa (Strongest Basic)	-5.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.83 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	132.58 m³·mol⁻¹	ChemAxon
Polarizability	50.25 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-014i-0009500000-b1c8e19d5623045d3936	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-0001900000-f740b6a14ddaa4aaec3b	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-016r-1108900000-fab4ffbc546b15e6544c	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0kml-6906100000-2225d3c161fb3a025f26	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-0003900000-02ca07b13e8eb85edeca	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-0304900000-b1cac729295a7ca9f2a2	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000t-0925200000-73db1f5596f53182ac5d	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
1489.0	Log mg/kg	[840:2600]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
233	Brushes	Personal care & cosmetics	Not Available
491		Industrial manufacturing & chemical processing	Not Available
514	Discharge Lamps	Electrical & Electronic Equipment	Not Available
517	Electric Switches	Electrical & Electronic Equipment	Not Available
527	Magnets	Electrical & Electronic Equipment	Not Available
535	Superconducting Magnets And Superconducting Coils	Electrical & Electronic Equipment	Not Available
536	Superconductive Or Hyperconductive Conductors Cables Or Transmission Lines	Electrical & Electronic Equipment	Not Available
539	Video Games	Electrical & Electronic Equipment	Not Available
552	Processing Meats	Food, food processing & cookware	Not Available
556	Cigar Cigarettes	Household cleaning & consumer products	Not Available
562	Pipe Accessories	Household cleaning & consumer products	Not Available
578	Making Cigars	Industrial manufacturing & chemical processing	Not Available
581	Paper Making Machines	Industrial manufacturing & chemical processing	Not Available
598	Fertiliser Distributors	Agriculture & land management	Not Available
630	Toys	Recreation & sports surfaces	Not Available
635	Buttons	Textiles, leather & furnishings	Not Available
640	Embroidering And Tufting	Textiles, leather & furnishings	Not Available
647	Multicolour Dyeing	Textiles, leather & furnishings	Not Available
655	Slide Fasteners	Textiles, leather & furnishings	Not Available

Pathways

0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Thymidylate synthase	P00469	Lactobacillus casei	Predicted (SEA)	123.391
Click to view 3D structure	Histone deacetylase 5	Q9UQL6	Humans	Predicted (SEA)	2349.65
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	3017.36
Click to view 3D structure	Histone deacetylase 2	Q92769	Humans	Predicted (SEA)	3796.86
Click to view 3D structure	Histone deacetylase 7	Q8WUI4	Humans	Predicted (SEA)	2441.66
Click to view 3D structure	Poly [ADP-ribose] polymerase tankyrase-1	O95271	Humans	Predicted (SEA)	1364.15
Click to view 3D structure	Endoplasmin	P14625	Humans	Predicted (SEA)	201.629
Click to view 3D structure	Cytochrome P450 3A4	P08684	Humans	Predicted (SEA)	7145.16
Click to view 3D structure	Epidermal growth factor receptor	P00533	Humans	Predicted (SEA)	6486.32
Click to view 3D structure	Cytochrome P450 1B1	Q16678	Humans	Predicted (SEA)	866.384
Click to view 3D structure	Estrogen receptor	P03372	Humans	Predicted (SEA)	2146.07
Click to view 3D structure	Thymidylate synthase	C3SWJ7	Escherichia coli	Predicted (SEA)	143.788
Click to view 3D structure	Cytochrome P450 2C9	P11712	Humans	Predicted (SEA)	7112.07
Click to view 3D structure	Thymidylate synthase	P0CS13	Cryptococcus neoformans var. neoformans B-3501A	Predicted (SEA)	16.6597
Click to view 3D structure	Poly [ADP-ribose] polymerase tankyrase-2	Q9H2K2	Humans	Predicted (SEA)	1627.75
Click to view 3D structure	Protein RecA	P9WHJ3	Mycobacterium tuberculosis	Predicted (SEA)	3669.81
Click to view 3D structure	Heat shock protein HSP 90-alpha	P07900	Humans	Predicted (SEA)	136.236
Click to view 3D structure	Heat shock protein HSP 90-beta	P08238	Humans	Predicted (SEA)	14.0129
Click to view 3D structure	Protein deacetylase HDAC6	Q9UBN7	Humans	Predicted (SEA)	2245.79
Click to view 3D structure	Histone deacetylase 1	Q13547	Humans	Predicted (SEA)	2128.48
Click to view 3D structure	Histone deacetylase 3	O15379	Humans	Predicted (SEA)	1555.19
Click to view 3D structure	Histone deacetylase 8	Q9BY41	Humans	Predicted (SEA)	1985.23
Click to view 3D structure	Reverse transcriptase	Q06347	Human immunodeficiency virus 2	Predicted (SEA)	10.2761
Click to view 3D structure	ATP-binding cassette sub-family C member 8	Q09429	Rattus norvegicus	Predicted (SEA)	12.0666
Click to view 3D structure	Prostaglandin G/H synthase 1	P23219	Humans	Predicted (SEA)	1135.98