Thallium(I) acetate (CHEM004268)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 01:39:27 UTC
Update Date2016-11-09 01:09:19 UTC
Accession NumberCHEM004268
Identification
Common NameThallium(I) acetate
ClassSmall Molecule
DescriptionAn acetate salt comprising equal numbers of acetate and thallium ions.
Contaminant Sources
  • Clean Air Act Chemicals
  • HPV EPA Chemicals
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Acetic acid, thallium(1+) saltChEBI
Acetic acid, thallium(I) saltChEBI
Thallium acetateChEBI
Thallium monoacetateChEBI
Thallous acetateChEBI
Acetate, thallium(1+) saltGenerator
Acetate, thallium(I) saltGenerator
Thallium acetic acidGenerator
Thallium monoacetic acidGenerator
Thallous acetic acidGenerator
Thallium(I) acetic acidGenerator
Thallium(1+);acetic acidGenerator
Thallium acetate (4:1:1)MeSH
Thallium (+3) acetateMeSH
Chemical FormulaC2H3O2Tl
Average Molecular Mass263.420 g/mol
Monoisotopic Mass263.988 g/mol
CAS Registry Number563-68-8
IUPAC Nameλ¹-thallanylium acetate
Traditional Nameλ¹-thallanylium acetate
SMILES[Tl+].CC([O-])=O
InChI IdentifierInChI=1S/C2H4O2.Tl/c1-2(3)4;/h1H3,(H,3,4);/q;+1/p-1
InChI KeyHQOJMTATBXYHNR-UHFFFAOYSA-M
Chemical Taxonomy
Description belongs to the class of organic compounds known as acetate salts. These are organic compounds containing acetic acid as its acid component.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acid derivatives
Direct ParentAcetate salts
Alternative Parents
Substituents
  • Acetate salt
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organic salt
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility137 g/LALOGPS
logP-0.64ALOGPS
logP-0.22ChemAxon
logS-0.28ALOGPS
pKa (Strongest Acidic)4.54ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area40.13 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity23.48 m³·mol⁻¹ChemAxon
Polarizability4.96 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0090000000-1d85d5994309cc18797bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0090000000-1d85d5994309cc18797bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-0090000000-1d85d5994309cc18797bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0090000000-f9f7d97e53b5fa96ef5cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0090000000-f9f7d97e53b5fa96ef5cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03di-0090000000-f9f7d97e53b5fa96ef5cSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI ID75192
PubChem Compound IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=10699502
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=107679
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=15965099
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=22362959
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=22500883
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=2616067
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=6151386
8. https://www.ncbi.nlm.nih.gov/pubmed/?term=707129
9. https://www.ncbi.nlm.nih.gov/pubmed/?term=899735
10. https://www.ncbi.nlm.nih.gov/pubmed/?term=912438