Bovine Metabolome Database: Showing metabocard for Thallium (BMDB0013724)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-10-03 18:40:36 UTC

Update Date

2020-06-04 19:28:23 UTC

BMDB ID

BMDB0013724

Secondary Accession Numbers

BMDB13724

Metabolite Identification

Common Name

Thallium

Description

Thallium, 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. it is indicated to help diagnose heart disease (eg, coronary artery disease, heart attack). it is also used for the diagnosis of parathyroid problems. . In cattle, thallium is involved in the metabolic pathway called the fatty acid biosynthesis pathway. Based on a literature review a significant number of articles have been published on Thallium.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
[TLCL]	ChEBI
Thallium chloride	ChEBI
Thallous chloride	ChEBI
TLCL	ChEBI
81TL	HMDB
Talio	HMDB
Thallous chloride TL 201	HMDB
Tl	HMDB
Thallium chloride, (201)TL-labeled	HMDB
Thallium chloride, (203)TL,(35)CL-labeled	HMDB
Thallium chloride, (205)TL,(35)CL-labeled	HMDB
Thallium monochloride	HMDB
Thallium chloride, (205)TL,(37)CL-labeled	HMDB
Thallium chloride, (203)TL,(37)CL-labeled	HMDB

Chemical Formula

ClTl

Average Molecular Weight

239.83

Monoisotopic Molecular Weight

239.943281

IUPAC Name

chlorothallane

Traditional Name

thallous chloride

CAS Registry Number

7791-12-0

SMILES

Cl[Tl]

InChI Identifier

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

InChI Key

GBECUEIQVRDUKB-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.

Kingdom

Inorganic compounds

Super Class

Mixed metal/non-metal compounds

Class

Post-transition metal salts

Sub Class

Post-transition metal chlorides

Direct Parent

Post-transition metal chlorides

Alternative Parents

Inorganic chloride salts

Substituents

Post-transition metal chloride
Inorganic chloride salt
Inorganic salt

Molecular Framework

Not Available

External Descriptors

inorganic chloride (CHEBI:37117 )
thallium molecular entity (CHEBI:37117 )

Ontology

Status

Detected and Quantified

Origin

Endogenous

Biofunction

Not Available

Application

Not Available

Cellular locations

Not Available

Physical Properties

State

Solid

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-0.55	ALOGPS
logP	0.53	ChemAxon
logS	-0.29	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	6.14 m³·mol⁻¹	ChemAxon
Polarizability	4.35 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-0090000000-9137aecf784ddee36f62	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	View in JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0090000000-16a4cb30e5946cdb2eda	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-0090000000-16a4cb30e5946cdb2eda	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-0090000000-16a4cb30e5946cdb2eda	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0090000000-89708d5af246693b1621	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-0090000000-89708d5af246693b1621	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-0090000000-89708d5af246693b1621	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0090000000-7f59adc064ffa4550e4a	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-0090000000-7f59adc064ffa4550e4a	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-0090000000-7f59adc064ffa4550e4a	View in MoNA

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Longissimus Thoracis Muscle
Milk
Ruminal Fluid
Semimembranosus Muscle
Testis

Pathways

Not Available

Name	SMPDB/Pathwhiz	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Longissimus Thoracis Muscle	Detected and Quantified	0.0007 +/- 0.0002 nmol/g of tissue	Not Specified	Not Specified	Normal	Aidin Foroutan, C...	details
Milk	Detected and Quantified	0.00304 - 0.00350 uM	4-12 years old	Not Specified	Normal	Z. Dobrzañski et ...	details
Milk	Detected and Quantified	0.0050 +/- 0.0004 uM	Not Specified	Not Specified	Normal	PMID: 30994344	details
Milk	Detected and Quantified	0.005 +/- 0.001 uM	Not Specified	Not Specified	Normal	PMID: 30994344	details
Milk	Detected and Quantified	0.004 +/- 0.001 uM	Not Specified	Not Specified	Normal	PMID: 30994344	details
Milk	Detected and Quantified	0.0030 +/- 0.0001 uM	Not Specified	Not Specified	Normal	PMID: 30994344	details
Ruminal Fluid	Detected and Quantified	0.430 +/- 0.01 uM	Not Specified	Not Specified	Normal	Fozia Saleem, Sou...	details
Semimembranosus Muscle	Detected and Quantified	0.0009 +/- 0.0001 nmol/g of tissue	Not Specified	Not Specified	Normal	Aidin Foroutan, C...	details
Testis	Detected and Quantified	0.0014 +/- 0.0003 nmol/g of tissue	Not Specified	Not Specified	Normal	Aidin Foroutan, C...	details

Abnormal Concentrations

Not Available

External Links

HMDB ID

HMDB0013724

DrugBank ID

DB09316

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

23044

KEGG Compound ID

C15226

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Thallium

METLIN ID

Not Available

PubChem Compound

24642

PDB ID

Not Available

ChEBI ID

37117

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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 .
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.

Showing metabocard for Thallium (BMDB0013724)

Structure for BMDB0013724 (Thallium)