08/08/2015

Bromothymolblue|C27H28Br2O5SPubChem

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U.S.NationalLibraryofMedicine

NationalCenterforBiotechnologyInformation

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CHEMISTRY
D A T A B A S E

CompoundSummaryforCID6450

PUBCHEM COMPOUND BROMOTHYMOLBLUE

BromothymolBlue

Vendors

Pharmacology

Literature

Patents

Bioactivities

CitethisRecord

PubChemCID:

6450

ChemicalNames:

BromothymolblueBROMTHYMOLBLUE
Dibromothymolsulfophthalein765953,3'
DibromothymolsulfonphthaleinUNIIVGU4LM0H96 More...

MolecularFormula:

C27H28Br2O5S

MolecularWeight:

624.38122g/mol

InChIKey:

NUHCTOLBWMJMLXUHFFFAOYSAN

UNII:

VGU4LM0H96

ModifyDate:

20150805

CreateDate:

20050326

BromothymolblueisapHsensitivedyethathasbeenusedasanindicatorinmanylaboratoryreactions.
fromMeSH
BromthymolBlueisadyeusedasanindicatorindeterminingpH.Bromthymolblueisaweakacid.Itcanbein
acidorbaseform,dependingonthepHofthesolution.Thisreagentisyellowinacidicsolutions,blueinbasic
solutionsandgreeninneutralsolution.
PharmacologyfromNCIt

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Contents
12DStructure
23DConformer
3NamesandIdentifiers
4ChemicalandPhysicalProperties
5RelatedRecords
6ChemicalVendors
7PharmacologyandBiochemistry
8Literature
9Patents
10BiologicalTestResults
11Classification
12InformationSources

http://pubchem.ncbi.nlm.nih.gov/compound/6450#section=Top

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1 2DStructure
Search

Download

GetImage

Magnify

fromPubChem

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2 3DConformer
Search

Download

GetImage

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Magnify

ShowHydrogens

ShowAtoms

Interact
fromPubChem

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3 NamesandIdentifiers
3.1 ComputedDescriptors
3.1.1 IUPACName
2bromo4[3(3bromo4hydroxy2methyl5propan2ylphenyl)1,1dioxo2,1$l^{6}benzoxathiol3yl]3methyl6
propan2ylphenol
fromPubChem

3.1.2 InChI
InChI=1S/C27H28Br2O5S/c113(2)171120(15(5)23(28)25(17)30)27(199781022(19)35(32,33)3427)2112
18(14(3)4)26(31)24(29)16(21)6/h714,3031H,16H3
fromPubChem

3.1.3 InChIKey
NUHCTOLBWMJMLXUHFFFAOYSAN
fromPubChem

3.1.4 CanonicalSMILES
CC1=C(C(=C(C=C1C2(C3=CC=CC=C3S(=O)(=O)O2)C4=CC(=C(C(=C4C)Br)O)C(C)C)C(C)C)O)Br
fromPubChem

3.2 OtherIdentifiers
3.2.1 ECNumber
2009712
fromECHA

3.2.2 UNII
VGU4LM0H96
fromFDA/SPLIndexingdata

3.2.3 Wikipedia
Bromothymolblue
fromWiki

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3.3 Synonyms
3.3.1 MeSHSynonyms
1. Blue,Bromothymol
2. Blue,Bromthymol
3. BromothymolBlue
4. BromthymolBlue
5. Dibromothymolsulfonphthalein
fromMeSH

3.3.2 DepositorSuppliedSynonyms
1. Bromothymolblue

11. BRN0373934

2. BROMTHYMOLBLUE

12. BromothymolBluesolution

3. Dibromothymolsulfophthalein

13. 3',3"Dibromothymolsulfonphthalein

4. 76595

14. 2bromo4[3(3bromo4hydroxy5isopropyl2methylphenyl)1,1dioxo2,1$

5. 3,3'Dibromothymolsulfonphthalein

15. 4,4'(3H2,1Benzoxathiol3ylidene)bis(2bromo3methyl6(1methylethyl)

6. UNIIVGU4LM0H96

16. Phenol,4,4'(1,1dioxido3H2,1benzoxathiol3ylidene)bis(2bromo3methy

7. NSC7819

17. Phenol,4,4'(3H2,1benzoxathiol3ylidene)bis(2bromo3methyl6(1meth

8. NSC7819

18. Phenol,4,4'(3H2,1benzoxathiol3ylidene)bis(2bromo3methyl6(1methy

9. EINECS2009712

19. Dibromothymolsulfonphthalein

10. SBB057766

20. Thymol,6,6'(3H2,1benzoxathiol3ylidene)bis(2bromo,S,Sdioxide

fromPubChem

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4 ChemicalandPhysicalProperties
4.1 ComputedProperties
MolecularWeight

624.38122g/mol

MolecularFormula

C27H28Br2O5S

XLogP3

7.6

HydrogenBondDonorCount

HydrogenBondAcceptorCount

RotatableBondCount

ExactMass

624.000373g/mol

MonoisotopicMass

622.002419g/mol

TopologicalPolarSurfaceArea

92.2A^2

HeavyAtomCount

35

FormalCharge

Complexity

818

IsotopeAtomCount

DefinedAtomStereocenterCount

UndefinedAtomStereocenterCount

DefinedBondStereocenterCount

UndefinedBondStereocenterCount

CovalentlyBondedUnitCount

1
fromPubChem

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5 RelatedRecords
5.1 RelatedCompoundswithAnnotation
LOADING...PLEASEWAIT...

fromPubChem

5.2 RelatedCompounds
SameParent,Exact

2records

Mixtures,Components,andNeutralizedForms

2records

SimilarCompounds

29records

SimilarConformers

67records
fromPubChem

5.3 RelatedSubstances
All

61records

Same

58records

Mixture

3records
fromPubChem

5.4 EntrezCrosslinks
PubMed

1record

Taxonomy

1record

Gene

2records
fromPubChem

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6 ChemicalVendors
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fromPubChem

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7 PharmacologyandBiochemistry
7.1 Pharmacology
BromthymolBlueisadyeusedasanindicatorindeterminingpH.Bromthymolblueisaweakacid.Itcanbein
acidorbaseform,dependingonthepHofthesolution.Thisreagentisyellowinacidicsolutions,blueinbasic
solutionsandgreeninneutralsolution.
fromNCIt

7.2 MeSHPharmacologicalClassification
ColoringAgents
Chemicalsandsubstancesthatimpartcolorincludingsolubledyesandinsolublepigments.Theyareusedin
INKSPAINTSandasINDICATORSANDREAGENTS. SeealistofPubChemcompoundsmatchingthis
category.
fromMeSH
IndicatorsandReagents
Substancesusedforthedetection,identification,analysis,etc.ofchemical,biological,orpathologicprocesses
orconditions.Indicatorsaresubstancesthatchangeinphysicalappearance,e.g.,color,atorapproachingthe
endpointofachemicaltitration,e.g.,onthepassagebetweenacidityandalkalinity.Reagentsaresubstances
usedforthedetectionordeterminationofanothersubstancebychemicalormicroscopicalmeans,especially
analysis.Typesofreagentsareprecipitants,solvents,oxidizers,reducers,fluxes,andcolorimetricreagents.
(FromGrantandHackh'sChemicalDictionary,5thed,p301,p499) SeealistofPubChemcompounds
matchingthiscategory.
fromMeSH

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8 Literature
8.1 DepositorProvidedPubMedCitations
DepositorProvidedPubMedCitationCount
1record
fromPubChem

8.2 NLMCuratedPubMedCitations
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fromPubChem

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9 Patents
9.1 DepositorSuppliedPatentIdentifiers
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fromPubChem

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10 BiologicalTestResults
10.1 BioAssayResults
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fromPubChem

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11 Classification
11.1 Ontologies
11.1.1 MeSHTree
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fromMeSH

11.1.2 WIPOIPC
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fromWIPO

11.2 SubstanceCategorizationClassification
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fromPubChem

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12 InformationSources
1. Wiki689http://en.wikipedia.org/wiki/Bromothymol_blue
2. FDA/SPLIndexingdataVGU4LM0H96
http://www.fda.gov/ForIndustry/DataStandards/StructuredProductLabeling/ucm377913.htm
3. ECHA2009712http://echa.europa.eu/
4. BromthymolBluefromNCItC47423_5409http://ncit.nci.nih.gov/ncitbrowser/ConceptReport.jsp?
dictionary=NCI_Thesaurus&ns=NCI_Thesaurus&code=C47423

NCIThesaurus(NCIt)providesreferenceterminologyformanysystems.Itcoversvocabularyforclinicalcare,translational
andbasicresearch,andpublicinformationandadministrativeactivities.

5. PubChemhttp://pubchem.ncbi.nlm.nih.gov
DatadepositedinorcomputedbyPubChem

6. BromthymolBluefromMeSH68001979http://www.ncbi.nlm.nih.gov/mesh/68001979
7. MeSHTreefromMeSHDescTreehttp://www.nlm.nih.gov/mesh/meshhome.html

MeSH(MedicalSubjectHeadings)istheNLMcontrolledvocabularythesaurususedforindexingarticlesforPubMed.

8. InternationalPatentClassification2015fromWIPOIPChttp://www.wipo.int/classifications/ipc/

TheWorldIntellectualPropertyOrganization(WIPO)InternationalPatentClassification(IPC)providesforahierarchical
systemoflanguageindependentsymbolsfortheclassificationofpatentsandutilitymodelsaccordingtothedifferentareas
oftechnologytowhichtheypertain.

9. ColoringAgentsfromMeSH68004396http://www.ncbi.nlm.nih.gov/mesh/68004396
10. IndicatorsandReagentsfromMeSH68007202http://www.ncbi.nlm.nih.gov/mesh/68007202

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