Showing metabocard for Thallium (BMDB0013724)

IdentificationTaxonomyPhysical propertiesSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-10-03 18:40:36 UTC
Update Date2020-06-04 19:28:23 UTC
MCDB ID BMDB0013724
Secondary Accession Numbers
  • BMDB13724
Metabolite Identification
Common NameThallium
DescriptionThallium, also known as [TLCL] or thallous chloride, 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. Thallium is a drug which is used for use as a diagnostic radiopharmaceutical.
Structure
Thumb
MOLSDFPDBSMILESInChI
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 Number7791-12-0
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
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted 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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-000i-0090000000-9137aecf784ddee36f622017-09-01View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0090000000-16a4cb30e5946cdb2eda2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-0090000000-16a4cb30e5946cdb2eda2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-0090000000-16a4cb30e5946cdb2eda2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0090000000-89708d5af246693b16212016-08-02View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0090000000-89708d5af246693b16212016-08-02View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-0090000000-89708d5af246693b16212016-08-02View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0090000000-7f59adc064ffa4550e4a2021-09-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0090000000-7f59adc064ffa4550e4a2021-09-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-0090000000-7f59adc064ffa4550e4a2021-09-24View Spectrum
Concentrations
StatusValueReferenceDetails
Detected and Quantified0.00304 - 0.00350 uM
  • Z. Dobrzañski et ...
 details
Detected and Quantified0.0050 +/- 0.0004 uM details
Detected and Quantified0.005 +/- 0.001 uM details
Detected and Quantified0.004 +/- 0.001 uM details
Detected and Quantified0.0030 +/- 0.0001 uM details
HMDB IDHMDB0013724
DrugBank IDDB09316
Phenol Explorer Compound IDNot Available
FoodDB 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
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Z. Dobrzañski, R. Ko3acz, H. Górecka, K. Chojnacka, A. Bartkowiak (2005). Z. Dobrzañski et al. The Content of Microelements and Trace Elements in Raw Milk from Cows in the Silesian Region. Polish Journal of Environmental Studies Vol. 14, No 5 (2005), 685-689. Polish Journal of Environmental Studies .
  2. A. Foroutan et al. (2019). A. Foroutan et al. The Chemical Composition of Commercial Cow's Milk (in preparation). Journal of Agricultural and Food Chemistry.