NAV

2-mercaptobenzothiazole

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Generic Name
2-mercaptobenzothiazole
DrugBank Accession Number
DB11496
Background

Not Available

Type
Small Molecule
Groups
Approved, Experimental, Vet approved
Structure
3D
Similar Structures
Weight
Average: 167.251
Monoisotopic: 166.986340545
Chemical Formula
C7H5NS2
Synonyms
  • 1,3-Benzothiazol-2-yl hydrosulfide
  • 1,3-Benzothiazol-2-yl hydrosulphide
  • 1,3-benzothiazole-2-thiol
  • 2-Benzothiazolethiol
  • 2-MBT
  • 2-Sulfanyl-1,3-benzothiazole
  • 2-Sulphanyl-1,3-benzothiazole
  • Benzothiazole-2-thiol
  • Benzothiazolethiol
  • Benzothiazolyl mercaptan
  • MBT
  • Mercaptobenzothiazole
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UThyroid peroxidase
inhibitor
Humans
Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism
Not Available
Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
No interactions found.

Products

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Product Ingredients
IngredientUNIICASInChI Key
Sodium 2-mercaptobenzothiazole2K7B30DX7O2492-26-4VLDHWMAJBNWALQ-UHFFFAOYSA-N
International/Other Brands
Captax
Mixture Products
NameIngredientsDosageRouteLabellerMarketing StartMarketing EndRegionImage
T.R.U.E. Test Thin-Layer Rapid Use Patch Test2-mercaptobenzothiazole (61 ug/48h) + 2,2'-Dibenzothiazyl disulfide (20 ug/48h) + 4-(Isopropylamino)diphenylamine (10 ug/48h) + Bacitracin (486 ug/48h) + Balsam of Peru (648 ug/48h) + Benzocaine (378 ug/48h) + Benzylparaben (162 ug/48h) + Bisphenol A diglycidyl ether (32 ug/48h) + Bromothalonil (4 ug/48h) + Bronopol (203 ug/48h) + Budesonide (0.8 ug/48h) + Butylparaben (162 ug/48h) + Chlorquinaldol (77 ug/48h) + Cinchocaine hydrochloride (66 ug/48h) + Cinnamaldehyde (41 ug/48h) + Cinnamyl alcohol (63 ug/48h) + Clioquinol (77 ug/48h) + Cobalt chloride hexahydrate (4 ug/48h) + Diazolidinylurea (446 ug/48h) + Potassium dichromate (15.7 ug/48h) + Dipentamethylenethiuram disulfide (5.5 ug/48h) + Diphenylguanidine (68 ug/48h) + Disperse Blue 106 (41 ug/48h) + Disulfiram (5.5 ug/48h) + Ditiocarb zinc (68 ug/48h) + Ethyl hydroxybenzoate (162 ug/48h) + Ethylenediamine (18 ug/48h) + Eugenol (41 ug/48h) + Evernia prunastri (81 ug/48h) + Formaldehyde (146 ug/48h) + Geraniol (81 ug/48h) + Hydrocortisone butyrate (16 ug/48h) + Hydroxycitronellal (63 ug/48h) + Imidurea (486 ug/48h) + Isoeugenol (17 ug/48h) + Lanolin alcohols (810 ug/48h) + Methylchloroisothiazolinone (3 ug/48h) + Methylparaben (162 ug/48h) + Morpholinylmercaptobenzothiazole (20 ug/48h) + N,N'-diphenyl-1,4-phenylenediamine (25 ug/48h) + N-Cyclohexyl-N'-phenyl-1,4-phenylenediamine (25 ug/48h) + Neomycin sulfate (486 ug/48h) + Nickel sulfate hexahydrate (36 ug/48h) + Parthenolide (2 ug/48h) + Propylparaben (162 ug/48h) + Quaternium-15 (81 ug/48h) + Rosin (972 ug/48h) + Sodium aurotiosulfate (23 ug/48h) + Tetracaine hydrochloride (66 ug/48h) + Tetramethylthiuram monosulfide (5.5 ug/48h) + Thimerosal (6 ug/48h) + Thiohexam (20 ug/48h) + Thiram (5.5 ug/48h) + Tixocortol pivalate (2 ug/48h) + Zinc dibutyldithiocarbamate (68 ug/48h) + alpha-Amyl cinnamaldehyde (17 ug/48h) + p-Phenylenediamine (65 ug/48h) + p-tert-Butylphenol-formaldehyde resin (low molecular weight) (36 ug/48h)KitCutaneousSmartPractice Denmark ApS2012-03-01Not applicableUS flag

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as benzothiazoles. These are organic compounds containing a benzene fused to a thiazole ring (a five-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom).
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Benzothiazoles
Sub Class
Not Available
Direct Parent
Benzothiazoles
Alternative Parents
Benzenoids / Thiazoles / Heteroaromatic compounds / Azacyclic compounds / Organosulfur compounds / Organopnictogen compounds / Organonitrogen compounds / Hydrocarbon derivatives
Substituents
1,3-benzothiazole / Aromatic heteropolycyclic compound / Azacycle / Azole / Benzenoid / Heteroaromatic compound / Hydrocarbon derivative / Organic nitrogen compound / Organonitrogen compound / Organopnictogen compound
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
benzothiazoles, aryl thiol (CHEBI:34292) / a thiazole (CPD-8766)
Affected organisms
Not Available

Chemical Identifiers

UNII
5RLR54Z22K
CAS number
149-30-4
InChI Key
YXIWHUQXZSMYRE-UHFFFAOYSA-N
InChI
InChI=1S/C7H5NS2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9)
IUPAC Name
2,3-dihydro-1,3-benzothiazole-2-thione
SMILES
S=C1NC2=C(S1)C=CC=C2

References

General References
  1. Schweisfurth H: [2-mercaptobenzothiazole in baby pacifiers]. Dtsch Med Wochenschr. 1995 Aug 4;120(31-32):1102-3. [Article]
  2. Rudzki E, Napiorkowska T, Czerwinska-Dihm I: Dermatitis from 2-mercaptobenzothiazole in photographic films. Contact Dermatitis. 1981 Jan;7(1):43. [Article]
  3. Moys A, Blockinger G, Schwartz E, Selecky FV, Vrbovsky L: [2-mercaptobenzothiazole in the clinical experiment]. Cesk Dermatol. 1966 Dec;41(6):408-13. [Article]
  4. Palmer JK, Roberts JB: Inhibition of banana polyphenoloxidase by 2-mercaptobenzothiazole. Science. 1967 Jul 14;157(3785):200-1. [Article]
  5. Ogawa Y, Kamata E, Suzuki S, Kobayashi K, Naito K, Kaneko T, Kurokawa Y, Tobe M: [Toxicity of 2-mercaptobenzothiazole in mice]. Eisei Shikenjo Hokoku. 1989;(107):44-50. [Article]
  6. Datsenko II, Korneichuk EP: [Pharmacokinetics of 2-mercaptobenzothiazole in animals]. Gig Sanit. 1991 Jan;(1):51-3. [Article]
  7. Haroune N, Combourieu B, Besse P, Sancelme M, Kloepfer A, Reemtsma T, De Wever H, Delort AM: Metabolism of 2-mercaptobenzothiazole by Rhodococcus rhodochrous. Appl Environ Microbiol. 2004 Oct;70(10):6315-9. [Article]
  8. Xanthopoulou MN, Hadjikakou SK, Hadjiliadis N, Schurmann M, Jurkschat K, Michaelides A, Skoulika S, Bakas T, Binolis J, Karkabounas S, Charalabopoulos K: Synthesis, structural characterization and in vitro cytotoxicity of organotin(IV) derivatives of heterocyclic thioamides, 2-mercaptobenzothiazole, 5-chloro-2-mercaptobenzothiazole, 3-methyl-2-mercaptobenzothiazole and 2-mercaptonicotinic acid. J Inorg Biochem. 2003 Aug 1;96(2-3):425-34. [Article]
  9. De Wever H, De Moor K, Verachtert H: Toxicity of 2-mercaptobenzothiazole towards bacterial growth and respiration. Appl Microbiol Biotechnol. 1994 Dec;42(4):631-5. [Article]
  10. Whittaker MH, Gebhart AM, Miller TC, Hammer F: Human health risk assessment of 2-mercaptobenzothiazole in drinking water. Toxicol Ind Health. 2004 Sep;20(6-10):149-63. [Article]
  11. Chipinda I, Zhang XD, Simoyi RH, Siegel PD: Mercaptobenzothiazole allergenicity-role of the thiol group. Cutan Ocul Toxicol. 2008;27(2):103-16. doi: 10.1080/15569520701713008. [Article]
  12. Skazik C, Grannemann S, Wilbers L, Merk HF, Coenraads PJ, Breuer S, Blomeke B: Reactivity of in vitro activated human T lymphocytes to p-phenylenediamine and related substances. Contact Dermatitis. 2008 Oct;59(4):203-11. doi: 10.1111/j.1600-0536.2008.01416.x. [Article]
  13. Sorahan T: Cancer risks in chemical production workers exposed to 2-mercaptobenzothiazole. Occup Environ Med. 2009 Apr;66(4):269-73. doi: 10.1136/oem.2008.041400. Epub 2009 Jan 21. [Article]
  14. Belloni Fortina A, Romano I, Peserico A, Eichenfield LF: Contact sensitization in very young children. J Am Acad Dermatol. 2011 Oct;65(4):772-9. doi: 10.1016/j.jaad.2010.07.030. Epub 2011 May 25. [Article]
  15. Corsini E, Galbiati V, Mitjans M, Galli CL, Marinovich M: NCTC 2544 and IL-18 production: a tool for the identification of contact allergens. Toxicol In Vitro. 2013 Apr;27(3):1127-34. doi: 10.1016/j.tiv.2012.05.018. Epub 2012 Oct 9. [Article]
  16. Tietge JE, Degitz SJ, Haselman JT, Butterworth BC, Korte JJ, Kosian PA, Lindberg-Livingston AJ, Burgess EM, Blackshear PE, Hornung MW: Inhibition of the thyroid hormone pathway in Xenopus laevis by 2-mercaptobenzothiazole. Aquat Toxicol. 2013 Jan 15;126:128-36. doi: 10.1016/j.aquatox.2012.10.013. Epub 2012 Oct 29. [Article]
  17. Fransway AF, Zug KA, Belsito DV, Deleo VA, Fowler JF Jr, Maibach HI, Marks JG, Mathias CG, Pratt MD, Rietschel RL, Sasseville D, Storrs FJ, Taylor JS, Warshaw EM, Dekoven J, Zirwas M: North American Contact Dermatitis Group patch test results for 2007-2008. Dermatitis. 2013 Jan-Feb;24(1):10-21. doi: 10.1097/DER.0b013e318277ca50. [Article]
  18. El-Bassi L, Iwasaki H, Oku H, Shinzato N, Matsui T: Biotransformation of benzothiazole derivatives by the Pseudomonas putida strain HKT554. Chemosphere. 2010 Sep;81(1):109-13. doi: 10.1016/j.chemosphere.2010.07.024. Epub 2010 Aug 6. [Article]
  19. Teuber K, Schiller J, Fuchs B, Karas M, Jaskolla TW: Significant sensitivity improvements by matrix optimization: a MALDI-TOF mass spectrometric study of lipids from hen egg yolk. Chem Phys Lipids. 2010 Jun;163(6):552-60. doi: 10.1016/j.chemphyslip.2010.04.005. Epub 2010 Apr 24. [Article]
  20. Wang F, Cai S, Wang Z, Xi C: Synthesis of 2-mercaptobenzothiazoles via DBU-promoted tandem reaction of o-haloanilines and carbon disulfide. Org Lett. 2011 Jun 17;13(12):3202-5. doi: 10.1021/ol2011105. Epub 2011 May 17. [Article]
  21. Tomc C, Kwasniak L, Shoureshi P, Nedorost S: Allergic contact dermatitis probably caused by mercaptobenzothiazole in thermal undergarments. Contact Dermatitis. 2012 May;66(5):294-5. doi: 10.1111/j.1600-0536.2012.02009.x. [Article]
  22. Mitra R, Das S, Shinde SV, Sinha S, Somasundaram K, Samuelson AG: Anticancer activity of hydrogen-bond-stabilized half-sandwich Ru(II) complexes with heterocycles. Chemistry. 2012 Sep 24;18(39):12278-91. doi: 10.1002/chem.201200938. Epub 2012 Aug 17. [Article]
  23. Amani A, Nematollahi D: Electrochemical synthesis based on the oxidation of 1-(4-(4-hydroxyphenyl)piperazin-1-yl)ethanone in the presence of nucleophiles. J Org Chem. 2012 Dec 21;77(24):11302-6. doi: 10.1021/jo302418p. Epub 2012 Dec 13. [Article]
  24. Parham H, Zargar B, Shiralipour R: Fast and efficient removal of mercury from water samples using magnetic iron oxide nanoparticles modified with 2-mercaptobenzothiazole. J Hazard Mater. 2012 Feb 29;205-206:94-100. doi: 10.1016/j.jhazmat.2011.12.026. Epub 2011 Dec 17. [Article]
  25. LITVINCHUK MD: [EFFECT OF 2-MERCAPTOBENZOTHIAZOLE (CAPTAX) ON THE BIL-SECRETORY ACTIVITY OF THE LIVER]. Farmakol Toksikol. 1964 Jul-Aug;27:493-5. [Article]
  26. Roy DK, Bose SK, Geetharani K, Varma Chakrahari KK, Mobin SM, Ghosh S: Synthesis and structural characterization of new divanada- and diniobaboranes containing chalcogen atoms. Chemistry. 2012 Aug 6;18(32):9983-91. doi: 10.1002/chem.201200189. Epub 2012 Jul 10. [Article]
  27. Joseph R, Kumar KG: Electrochemical sensing of acyclovir at a gold electrode modified with 2-mercaptobenzothiazole-[5,10,15,20-tetrakis-(3-methoxy-4-hydroxyphenyl)porphyrin ato]copper(II). Anal Sci. 2011;27(1):67-72. [Article]
  28. Ahuja V, Wanner R, Platzek T, Stahlmann R: Appraisal of the sensitising potential of orally and dermally administered mercaptobenzothiazole by a biphasic protocol of the local lymph node assay. Arch Toxicol. 2009 Oct;83(10):933-9. doi: 10.1007/s00204-009-0426-y. Epub 2009 Apr 19. [Article]
  29. Al-Ansari MM, Steevensz A, Taylor KE, Bewtra JK, Biswas N: Soybean peroxidase-catalyzed removal of an aromatic thiol, 2-mercaptobenzothiazole, from water. Water Environ Res. 2010 Nov;82(11):2285-9. [Article]
  30. Fu XC, Chen X, Guo Z, Xie CG, Kong LT, Liu JH, Huang XJ: Stripping voltammetric detection of mercury(II) based on a surface ion imprinting strategy in electropolymerized microporous poly(2-mercaptobenzothiazole) films modified glassy carbon electrode. Anal Chim Acta. 2011 Jan 24;685(1):21-8. doi: 10.1016/j.aca.2010.11.020. Epub 2010 Nov 21. [Article]
  31. Chen KJ, Lu CJ: A vapor sensor array using multiple localized surface plasmon resonance bands in a single UV-vis spectrum. Talanta. 2010 Jun 15;81(4-5):1670-5. doi: 10.1016/j.talanta.2010.03.023. Epub 2010 Mar 19. [Article]
  32. Kuchta T, Bujdakova H, Sidoova E: Inhibition of yeast-mycelium transformation by 2-alkylthio-6-amino- and 2-alkylthio-6-formamidobenzothiazoles and their in vitro antifungal activity. Folia Microbiol (Praha). 1989;34(6):504-10. [Article]
  33. Li N, Fang G, Liu B, Zhang J, Zhao L, Wang S: A novel hydrophobic task specific ionic liquid for the extraction of Cd(II) from water and food samples as applied to AAS determination. Anal Sci. 2010;26(4):455-9. [Article]
  34. Ziegler V, Suss E: [The allergenic effect of rubber accelerators tetramethyl thiuram disulfide (TMTD) and mercaptobenzothiazole (MBT)]. Allerg Immunol (Leipz). 1974-1975;20-21(3):281-5. [Article]
  35. Li XH, Tang ZX, Zhang XZ: Molecular structure, IR spectra of 2-mercaptobenzothiazole and 2-mercaptobenzoxazole by density functional theory and ab initio Hartree-Fock calculations. Spectrochim Acta A Mol Biomol Spectrosc. 2009 Sep 15;74(1):168-73. doi: 10.1016/j.saa.2009.05.026. Epub 2009 Jun 6. [Article]
  36. Rajasekharan-Nair R, Moore D, Chalmers K, Wallace D, Diamond LM, Darby L, Armstrong DR, Reglinski J, Spicer MD: S-alkylation of soft scorpionates. Chemistry. 2013 Feb 11;19(7):2487-95. doi: 10.1002/chem.201202314. Epub 2013 Jan 7. [Article]
  37. Perez-Quintanilla D, Del Hierro I, Fajardo M, Sierra I: Preparation of 2-mercaptobenzothiazole-derivatized mesoporous silica and removal of Hg(ii) from aqueous solution. J Environ Monit. 2006 Jan;8(1):214-22. Epub 2005 Nov 9. [Article]
  38. Astigarraga E, Barreda-Gomez G, Lombardero L, Fresnedo O, Castano F, Giralt MT, Ochoa B, Rodriguez-Puertas R, Fernandez JA: Profiling and imaging of lipids on brain and liver tissue by matrix-assisted laser desorption/ ionization mass spectrometry using 2-mercaptobenzothiazole as a matrix. Anal Chem. 2008 Dec 1;80(23):9105-14. doi: 10.1021/ac801662n. [Article]
  39. Kuchta T, Strakova H, Sidoova E: [Inhibition of Candida albicans transformation from the yeast form to the mycelial form by 2-alkylthio-6-amino- and 2-alkylthio-6-formamido- benzothiazoles]. Cesk Farm. 1989 Apr;38(3):139-40. [Article]
  40. Borisova D, Mohwald H, Shchukin DG: Influence of embedded nanocontainers on the efficiency of active anticorrosive coatings for aluminum alloys part II: influence of nanocontainer position. ACS Appl Mater Interfaces. 2013 Jan;5(1):80-7. doi: 10.1021/am302141y. Epub 2012 Dec 27. [Article]
  41. Metsios A, Verginadis I, Simos Y, Batistatou A, Peschos D, Ragos V, Vezyraki P, Evangelou A, Karkabounas S: Cytotoxic and anticancer effects of the triorganotin compound [(C(6)H(5))(3)Sn(cmbzt)]: an in vitro, ex vivo and in vivo study. Eur J Pharm Sci. 2012 Sep 29;47(2):490-6. doi: 10.1016/j.ejps.2012.07.011. Epub 2012 Jul 24. [Article]
  42. Azam MA, Suresh B: Biological activities of 2-mercaptobenzothiazole derivatives: a review. Sci Pharm. 2012 Dec;80(4):789-823. doi: 10.3797/scipharm.1204-27. Epub 2012 Jun 18. [Article]
  43. Song C, Wang Z, Yang J, Zhang R, Cui Y: Preparation of 2-mercaptobenzothiazole-labeled immuno-Au aggregates for SERS-based immunoassay. Colloids Surf B Biointerfaces. 2010 Nov 1;81(1):285-8. doi: 10.1016/j.colsurfb.2010.07.023. Epub 2010 Jul 15. [Article]
  44. Pourreza N, Ghanemi K: Solid phase extraction of cadmium on 2-mercaptobenzothiazole loaded on sulfur powder in the medium of ionic liquid 1-butyl-3-methylimidazolium hexafluorophosphate and cold vapor generation-atomic absorption spectrometric determination. J Hazard Mater. 2010 Jun 15;178(1-3):566-71. doi: 10.1016/j.jhazmat.2010.01.122. Epub 2010 Feb 1. [Article]
  45. Agnusdei CP, Mastronardi C: A case of severe psoriasis with an apparent incomplete response to anti-tumour necrosis factor alpha treatment. Am J Clin Dermatol. 2010;11 Suppl 1:41-3. doi: 10.2165/1153422-S0-000000000-00000. [Article]
  46. Yannai, Shmuel (2003). Dictionary of Food Compounds with : Additives, Flavors, and Ingredients. CRC Press LLC. [ISBN:1584884169]
Human Metabolome Database
HMDB0030524
KEGG Compound
C14437
ChemSpider
608157
BindingDB
50444459
RxNav
1358845
ChEBI
34292
ChEMBL
CHEMBL111654
ZINC
ZINC000018098783
PDBe Ligand
XO9
Wikipedia
Mercaptobenzothiazole
PDB Entries
8fal

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
FormRouteStrength
KitCutaneous
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.118 mg/mLALOGPS
logP2.26ALOGPS
logP2.88Chemaxon
logS-3.2ALOGPS
pKa (Strongest Acidic)3.63Chemaxon
pKa (Strongest Basic)-2.2Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count1Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area12.03 Å2Chemaxon
Rotatable Bond Count0Chemaxon
Refractivity50.7 m3·mol-1Chemaxon
Polarizability16.89 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-014i-1900000000-4d37a61d9cd8301a62d4
Mass Spectrum (Electron Ionization)MSsplash10-014i-6900000000-10352654a25e614d7e3d
LC-MS/MS Spectrum - LC-ESI-QFT , negativeLC-MS/MSsplash10-014i-0900000000-d4138dd53c1e889f7472
LC-MS/MS Spectrum - LC-ESI-QFT , negativeLC-MS/MSsplash10-014i-0900000000-5ee2ab0aad359223be6b
LC-MS/MS Spectrum - LC-ESI-QFT , negativeLC-MS/MSsplash10-014i-0900000000-902e833dd3cfb0b485b8
LC-MS/MS Spectrum - LC-ESI-QFT , negativeLC-MS/MSsplash10-0159-1900000000-fdf61c661e3992d0da85
LC-MS/MS Spectrum - LC-ESI-QFT , negativeLC-MS/MSsplash10-05o0-3900000000-21acddd80ea821c4bf14
LC-MS/MS Spectrum - LC-ESI-QFT , negativeLC-MS/MSsplash10-0a59-8900000000-6da3258b33992f29c78c
LC-MS/MS Spectrum - LC-ESI-QFT , negativeLC-MS/MSsplash10-0a4i-9100000000-5be3cc8a800a6a145d24
LC-MS/MS Spectrum - LC-ESI-QFT , negativeLC-MS/MSsplash10-0a4i-9000000000-dbb81dad2d0342550c70
LC-MS/MS Spectrum - LC-ESI-QFT , negativeLC-MS/MSsplash10-0a4i-9000000000-2e115fed4acdabfa3234
LC-MS/MS Spectrum - LC-ESI-QFT , negativeLC-MS/MSsplash10-014i-0900000000-671d8a90e7541628f6ef
LC-MS/MS Spectrum - LC-ESI-QFT , negativeLC-MS/MSsplash10-014i-0900000000-2dfe8d8f0467dabe84e8
LC-MS/MS Spectrum - LC-ESI-QFT , positiveLC-MS/MSsplash10-014i-0900000000-e8e5e62a5f0c06e02305
LC-MS/MS Spectrum - LC-ESI-QFT , positiveLC-MS/MSsplash10-014i-0900000000-3ea865dce717e700b675
LC-MS/MS Spectrum - LC-ESI-QFT , positiveLC-MS/MSsplash10-014i-0900000000-12367cc6bfe2d78f6b89
LC-MS/MS Spectrum - LC-ESI-QFT , positiveLC-MS/MSsplash10-014i-0900000000-9fafd8a0ed7180655284
LC-MS/MS Spectrum - LC-ESI-QFT , positiveLC-MS/MSsplash10-00kr-1900000000-70d04c4c5fa82c738125
LC-MS/MS Spectrum - LC-ESI-QFT , positiveLC-MS/MSsplash10-000i-2900000000-58ddee392d1b19076ce0
LC-MS/MS Spectrum - LC-ESI-QFT , positiveLC-MS/MSsplash10-05n0-9800000000-f9f390220b974d6fe5dd
LC-MS/MS Spectrum - LC-ESI-QFT , positiveLC-MS/MSsplash10-066r-9300000000-8b24e85baac451e5db6f
LC-MS/MS Spectrum - LC-ESI-QFT , positiveLC-MS/MSsplash10-014i-9100000000-4268e63a4a1bba08f6fa
LC-MS/MS Spectrum - LC-ESI-QFT , positiveLC-MS/MSsplash10-014i-0900000000-0da4c6bc714349ee773b
LC-MS/MS Spectrum - LC-ESI-QFT , positiveLC-MS/MSsplash10-014i-0900000000-42b0ed6dc0ada5589e92
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0900000000-fb6ad513b723a980a257
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0900000000-5996bcb878cf3e25fd6c
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0900000000-d2cb3c6b4022a6195e5b
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00xr-0900000000-542a23c86f59a0f90f52
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0900000000-de7f36905815e7a26c15
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0fl0-9600000000-60dafaac79992bf8a846
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-126.0644606
predicted
DarkChem Lite v0.1.0
[M-H]-126.1126606
predicted
DarkChem Lite v0.1.0
[M-H]-124.68918
predicted
DeepCCS 1.0 (2019)
[M+H]+127.5652606
predicted
DarkChem Lite v0.1.0
[M+H]+127.4916606
predicted
DarkChem Lite v0.1.0
[M+H]+127.54723
predicted
DeepCCS 1.0 (2019)
[M+Na]+127.2984606
predicted
DarkChem Lite v0.1.0
[M+Na]+127.4087606
predicted
DarkChem Lite v0.1.0
[M+Na]+136.55788
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Thyroid peroxidase
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
Actions
Inhibitor
General Function
Peroxidase activity
Specific Function
Iodination and coupling of the hormonogenic tyrosines in thyroglobulin to yield the thyroid hormones T(3) and T(4).
Gene Name
TPO
Uniprot ID
P07202
Uniprot Name
Thyroid peroxidase
Molecular Weight
102961.63 Da
References
  1. Leonard JA, Tan YM, Gilbert M, Isaacs K, El-Masri H: Estimating Margin of Exposure to Thyroid Peroxidase Inhibitors Using High-Throughput in vitro Data, High-Throughput Exposure Modeling, and Physiologically Based Pharmacokinetic/Pharmacodynamic Modeling. Toxicol Sci. 2016 May;151(1):57-70. doi: 10.1093/toxsci/kfw022. Epub 2016 Feb 10. [Article]

Drug created at February 26, 2016 17:23 / Updated at May 21, 2021 10:22