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Showing metabocard for Thallium (HMDB0013724)

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Record Information
Version5.0
StatusDetected and Quantified
Creation Date2012-05-18 14:04:05 UTC
Update Date2020-10-09 21:09:32 UTC
HMDB IDHMDB0013724
Secondary Accession Numbers
  • HMDB13724
Metabolite Identification
Common NameThallium
DescriptionA mercury-thallium alloy, which forms a eutectic at 8.5% thallium, is reported to freeze at -60 C, some 20 °C below the freezing point of mercury. This alloy is used in thermometers and low-temperature switches. In organic synthesis thallium(III) salts, as thallium trinitrate or triacetate, are useful reagents performing different transformations in aromatics, ketones, olefins, among others. Thallium is a constituent of the alloy in the anode plates in magnesium seawater batteries. Soluble thallium salts are added to gold plating baths to increase the speed of plating and to reduce grain size within the gold layer. A thallium stress test is a form of scintigraphy, where the amount of thallium in tissues correlates with tissue blood supply. Viable cardiac cells have normal Na+/K+ ion exchange pumps. The Tl+ cation binds the K+ pumps and is transported into the cells. Exercise or dipyridamole induces widening (vasodilation) of normal coronary arteries. This produces coronary steal from areas where arteries are maximally dilated. Areas of infarct or ischemic tissue will remain "cold". Pre- and post-stress thallium may indicate areas which will benefit from myocardial revascularization. Redistribution indicates the existence of coronary steal and the presence of ischemic coronary artery disease. Although thallium is a modestly abundant element in the Earth's crust, with a concentration estimated to be about 0.7 mg/kg, mostly in association with potassium-based minerals in clays, soils, and granites, thallium is not generally economically recoverable from these sources. The major source of thallium for practical purposes is the trace amount that is found in copper, lead, zinc, and other heavy-metal-sulfide ores. One of the main methods of removing thallium (both radioactive and normal) from humans is to use Prussian blue, which is a material which absorbs thallium. Up to 20 g per day of Prussian blue is fed by mouth to the person, and it passes through their digestive system and comes out in the stool. Hemodialysis and hemoperfusion are also used to remove thallium from the blood serum. At later stage of the treatment additional potassium is used to mobilize thallium from the tissue. Thallium is a chemical element with the symbol Tl and atomic number 81. This soft gray poor metal resembles tin but discolors when exposed to air. Chemists William Crookes and Claude-Auguste Lamy discovered thallium independently in 1861 by the newly developed method of flame spectroscopy. Each discovered the new element in residues of sulfuric acid production. Thallium and its compounds are extremely toxic, and should be handled with great care. There are numerous recorded cases of fatal thallium poisoning. Contact with skin is dangerous, and adequate ventilation should be provided when melting this metal. Thallium(I) compounds have a high aqueous solubility and are readily absorbed through the skin. Exposure to them should not exceed 0.1 mg per m2 of skin in an 8-hour time-weighted average (40-hour work week). Thallium is a suspected human carcinogen. For a long time thallium compounds were easily available as rat poison. This fact and that it is water soluble and nearly tasteless led to frequent intoxications caused by accident or criminal intent. Thallium can also be obtained from the smelting of lead and zinc ores. Manganese nodules found on the ocean floor also contain some thallium, but the collection of these nodules has been and continues to be prohibitively expensive. There is also the potential for damaging the environment of the oceans. In addition, several other thallium minerals, containing 16% to 60% thallium, occur in nature as complexes of sulfides or selenides that primarily contain antimony, arsenic, copper, lead, and/or silver. However, these minerals are rare, and they have had no commercial importance as sources of thallium. The Allchar deposit in southern Macedonia was the only area where thallium was ever actively mined. This deposit still contains a loosely estimated 500 tonnes of thallium, and it is a source for several rare thallium minerals, for example lorandite. The compounds with oxidation state +3 resemble the corresponding aluminium(III) compounds. They are moderately strong oxidizing agents, as illustrated by the reduction potential of +0.72 volts for Tl3+. The thallium(III) oxide is a black solid which decomposes above 800 °C, forming the thallium(I) oxide and oxygen. The saturated solution of equal parts of thallium(I) formate (Tl(CHO2)) and thallium(I) malonate (Tl(C3H3O4)) in water is known as Clerici solution. It is a mobile odorless liquid whose color changes from yellowish to clear upon reducing the concentration of the thallium salts. With the density of 4.25 g/cm3 at 20 °C, Clerici solution is one of the heaviest aqueous solutions known. It was used in the 20th century for measuring density of minerals by the flotation method, but the use is discontinued due to the high toxicity and corrosiveness of the solution. The two main oxidation states of thallium are +1 and +3. In the oxidation state +1 most compounds closely resemble the corresponding potassium or silver compounds (the ionic radius of thallium(I) is 1.47 while that of potassium is 1.33 and that of silver is 1.26),[citation needed] which was the reason why thallium was sometimes considered to be an alkali metal in Europe (but not in England) in the years immediately following its discovery.:126 For example, the water-soluble and very basic thallium(I) hydroxide reacts with carbon dioxide forming water-soluble thallium carbonate This carbonate is the only water soluble heavy metal carbonate.[citation needed] The similarity with silver compounds is observed with the halide, oxide, and sulfide compounds. Thallium(I) bromide is a photosensitive yellow compound very similar to the silver bromide, while the black thallium(I) oxide and thallium(I) sulfide are very similar to the silver oxide and silver sulfide.[citation needed]
Structure
Data?1582753144
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0013724 (Thallium)


  Mrv1652306121717402D          

  2  1  0  0  0  0            999 V2000
   -0.4125    0.0000    0.0000 Tl  0  0  0  0  0  1  0  0  0  0  0  0
    0.4125    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
M  END
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3D MOL for HMDB0013724 (Thallium)

HMDB0013724
     RDKit          3D
Thallium
  2  1  0  0  0  0  0  0  0  0999 V2000
    1.2063    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2063    0.0000    0.0000 Tl  0  0  0  0  0  1  0  0  0  0  0  0
  1  2  1  0
M  RAD  1   2   3
M  END
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3D SDF for HMDB0013724 (Thallium)


  Mrv1652306121717402D          

  2  1  0  0  0  0            999 V2000
   -0.4125    0.0000    0.0000 Tl  0  0  0  0  0  1  0  0  0  0  0  0
    0.4125    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0013724

> <DATABASE_NAME>
hmdb

> <SMILES>
Cl[Tl]

> <INCHI_IDENTIFIER>
InChI=1S/ClH.Tl/h1H;/q;+1/p-1

> <INCHI_KEY>
GBECUEIQVRDUKB-UHFFFAOYSA-M

> <FORMULA>
ClTl

> <MOLECULAR_WEIGHT>
239.83

> <EXACT_MASS>
239.943281

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
4.346510788320492

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
chlorothallane

> <ALOGPS_LOGP>
-0.55

> <JCHEM_LOGP>
0.5345

> <ALOGPS_LOGS>
-0.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
6.1363

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.23e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
thallous chloride

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0013724 (Thallium)

HMDB0013724
     RDKit          3D
Thallium
  2  1  0  0  0  0  0  0  0  0999 V2000
    1.2063    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2063    0.0000    0.0000 Tl  0  0  0  0  0  1  0  0  0  0  0  0
  1  2  1  0
M  RAD  1   2   3
M  END
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PDB for HMDB0013724 (Thallium)

HEADER    PROTEIN                                 12-JUN-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-JUN-17         0                                  
HETATM    1 Tl   UNK     0      -0.770   0.000   0.000  0.00  0.00          Tl+0
HETATM    2 Cl   UNK     0       0.770   0.000   0.000  0.00  0.00          Cl+0
CONECT    1    2                                                            
CONECT    2    1                                                            
MASTER        0    0    0    0    0    0    0    0    2    0    2    0
END
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3D PDB for HMDB0013724 (Thallium)

COMPND    HMDB0013724
HETATM    1 CL1  UNL     1       1.206   0.000   0.000  1.00  0.00          CL  
HETATM    2 TL1  UNL     1      -1.206   0.000   0.000  1.00  0.00          TL  
CONECT    1    2
END
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SMILES for HMDB0013724 (Thallium)

Cl[Tl]
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INCHI for HMDB0013724 (Thallium)

InChI=1S/ClH.Tl/h1H;/q;+1/p-1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
[TLCL]ChEBI
Thallium chlorideChEBI
Thallous chlorideChEBI
TLCLChEBI
81TLHMDB
TalioHMDB
Thallous chloride TL 201HMDB
TlHMDB
Thallium chloride, (201)TL-labeledHMDB
Thallium chloride, (203)TL,(35)CL-labeledHMDB
Thallium chloride, (205)TL,(35)CL-labeledHMDB
Thallium monochlorideHMDB
Thallium chloride, (205)TL,(37)CL-labeledHMDB
Thallium chloride, (203)TL,(37)CL-labeledHMDB
Chemical FormulaClTl
Average Molecular Weight239.83
Monoisotopic Molecular Weight239.943281
IUPAC Namechlorothallane
Traditional Namethallous chloride
CAS Registry Number7440-28-0
SMILES
Cl[Tl]
InChI Identifier
InChI=1S/ClH.Tl/h1H;/q;+1/p-1
InChI KeyGBECUEIQVRDUKB-UHFFFAOYSA-M
Chemical Taxonomy
Description Belongs to the class of inorganic compounds known as post-transition metal chlorides. These are inorganic compounds in which the largest halogen atom is Chlorine, and the heaviest metal atom is a post-transition metal.
KingdomInorganic compounds
Super ClassMixed metal/non-metal compounds
ClassPost-transition metal salts
Sub ClassPost-transition metal chlorides
Direct ParentPost-transition metal chlorides
Alternative Parents
Substituents
  • Post-transition metal chloride
  • Inorganic chloride salt
  • Inorganic salt
Molecular FrameworkNot Available
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
Role
Industrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point303.5 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-0.55ALOGPS
logP0.53ChemAxon
logS-0.29ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity6.14 m³·mol⁻¹ChemAxon
Polarizability4.35 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+142.632859911
AllCCS[M+H-H2O]+139.432859911
AllCCS[M+NH4]+145.632859911
AllCCS[M+Na]+146.532859911
AllCCS[M-H]-252.732859911
AllCCS[M+Na-2H]-264.432859911
AllCCS[M+HCOO]-277.232859911

Predicted Kovats Retention Indices

Not Available
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Thallium GC-MS (Non-derivatized) - 70eV, Positivesplash10-000i-0090000000-9137aecf784ddee36f622017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Thallium GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thallium 10V, Positive-QTOFsplash10-0006-0090000000-89708d5af246693b16212016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thallium 20V, Positive-QTOFsplash10-0006-0090000000-89708d5af246693b16212016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thallium 40V, Positive-QTOFsplash10-0006-0090000000-89708d5af246693b16212016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thallium 10V, Negative-QTOFsplash10-0006-0090000000-16a4cb30e5946cdb2eda2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thallium 20V, Negative-QTOFsplash10-0006-0090000000-16a4cb30e5946cdb2eda2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thallium 40V, Negative-QTOFsplash10-0006-0090000000-16a4cb30e5946cdb2eda2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thallium 10V, Positive-QTOFsplash10-0006-0090000000-7f59adc064ffa4550e4a2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thallium 20V, Positive-QTOFsplash10-0006-0090000000-7f59adc064ffa4550e4a2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thallium 40V, Positive-QTOFsplash10-0006-0090000000-7f59adc064ffa4550e4a2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Saliva
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified0.00067-0.00233 uMAdult (>18 years old)BothNormal details
BloodDetected and Quantified0.0015 +/- 0.00083 uMAdult (>18 years old)BothNormal details
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot Available
Normal
      Not Available
 details
SalivaDetected and Quantified0.004 uMAdult (>18 years old)BothNormal
    • Zerihun T. Dame, ...
 details
SalivaDetected and Quantified0.0000500000 +/- 0.00003753 uMAdult (>18 years old)Male
Normal		 details
SalivaDetected and Quantified0.00008339 +/- 0.00005420 uMAdult (>18 years old)Male
Normal		 details
SalivaDetected and Quantified0.00006254 +/- 0.00004586 uMAdult (>18 years old)Male
Normal		 details
SalivaDetected and Quantified5.00000e-05 +/- 3.753e-05 uMAdult (>18 years old)Male
Normal		 details
UrineDetected and Quantified0.0003 (0.0001-0.0013) umol/mmol creatinineAdult (>18 years old)Both
Normal		 details
UrineDetected and Quantified<0.00659 umol/mmol creatinineAdult (>18 years old)Not SpecifiedNormal details
UrineDetected and Quantified0.000071 (0.0000669-0.000074) umol/mmol creatinineAdult (>18 years old)Not SpecifiedNormal
    • National Health a...
 details
UrineDetected and Quantified0.000103 (0.0000938-0.000114) umol/mmol creatinineChildren (1-13 years old)Not SpecifiedNormal
    • National Health a...
 details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified0.00104 +/- 0.000417 uMAdult (>18 years old)BothParkinson's disease details
BloodDetected and Quantified0.0029 +/- 0.0046 uMAdult (>18 years old)BothMultiple sclerosis details
BloodDetected and Quantified0.00083 +/- 0.00042 uMAdult (>18 years old)BothAlzheimer's disease details
Associated Disorders and Diseases
Disease References
Parkinson's disease
  1. Forte G, Alimonti A, Pino A, Stanzione P, Brescianini S, Brusa L, Sancesario G, Violante N, Bocca B: Metals and oxidative stress in patients with Parkinson's disease. Ann Ist Super Sanita. 2005;41(2):189-95. [PubMed:16244392 ]
Multiple sclerosis
  1. Forte G, Visconti A, Santucci S, Ghazaryan A, Figa-Talamanca L, Cannoni S, Bocca B, Pino A, Violante N, Alimonti A, Salvetti M, Ristori G: Quantification of chemical elements in blood of patients affected by multiple sclerosis. Ann Ist Super Sanita. 2005;41(2):213-6. [PubMed:16244395 ]
Alzheimer's disease
  1. Bocca B, Forte G, Petrucci F, Pino A, Marchione F, Bomboi G, Senofonte O, Giubilei F, Alimonti A: Monitoring of chemical elements and oxidative damage in patients affected by Alzheimer's disease. Ann Ist Super Sanita. 2005;41(2):197-203. [PubMed:16244393 ]
Associated OMIM IDs
DrugBank IDDB09316
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID23044
KEGG Compound IDC15226
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkThallium
METLIN IDNot Available
PubChem Compound24642
PDB IDNot Available
ChEBI ID37117
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDMDB00029825
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available