Tetrac (CHEM019769)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 06:28:42 UTC
Update Date2026-05-14 17:15:05 UTC
Accession NumberCHEM019769
Identification
Common NameTetrac
ClassSmall Molecule
DescriptionA monocarboxylic acid that is thyroacetic acid carrying four iodo substituents at positions 3, 3', 5 and 5'.
Contaminant Sources
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
3,5-Diiodo-4-(4-hydroxy-3,5-diiodophenoxy)benzeneacetic acidChEBI
Acide 3,5,3',5'-tetraiodothyroacetiqueChEBI
TetracChEBI
3,5-Diiodo-4-(4-hydroxy-3,5-diiodophenoxy)benzeneacetateGenerator
TetraiodothyroacetateGenerator
Tetraiodothyroacetic acidChEBI
3,3',5,5'-TetraiodothyroacetateGenerator
TA(4)MeSH
3,5,3',5'-Tetraiodothyroacetic acidMeSH
Tetraiodothyroacetic acid, monosodium saltMeSH
Chemical FormulaC14H8I4O4
Average Molecular Mass747.829 g/mol
Monoisotopic Mass747.660 g/mol
CAS Registry Number67-30-1
IUPAC Name2-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]acetic acid
Traditional Nametetraiodothyroacetic acid
SMILESOC(=O)CC1=CC(I)=C(OC2=CC(I)=C(O)C(I)=C2)C(I)=C1
InChI IdentifierInChI=1S/C14H8I4O4/c15-8-4-7(5-9(16)13(8)21)22-14-10(17)1-6(2-11(14)18)3-12(19)20/h1-2,4-5,21H,3H2,(H,19,20)
InChI KeyPPJYSSNKSXAVDB-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassDiphenylethers
Direct ParentDiphenylethers
Alternative Parents
Substituents
  • Diphenylether
  • Diaryl ether
  • Phenoxy compound
  • Phenol ether
  • 2-halophenol
  • 2-iodophenol
  • Phenol
  • Halobenzene
  • Iodobenzene
  • Aryl halide
  • Aryl iodide
  • Carboxylic acid derivative
  • Carboxylic acid
  • Ether
  • Monocarboxylic acid or derivatives
  • Organic oxide
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organooxygen compound
  • Organoiodide
  • Organohalogen compound
  • Carbonyl group
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
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 Solubility0.0049 g/LALOGPS
logP4.99ALOGPS
logP6.52ChemAxon
logS-5.2ALOGPS
pKa (Strongest Acidic)2.25ChemAxon
pKa (Strongest Basic)-6.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.76 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity119.04 m³·mol⁻¹ChemAxon
Polarizability45.76 ųChemAxon
Number of Rings2ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TMS_2_1) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TBDMS_1_2) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000t-0000000900-defd02052e1c6200fd90Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001j-0000000900-47b73f90efe47930b6b3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-02or-0019001100-de5fb1b100f300f1221cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0f6t-0000000900-ca8454a66e3adbbbe586Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0f6t-0000000900-2cd4e97b413922c13510Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0kml-0009123300-488ceeee9cc4f845e8bbSpectrum
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 IDDB01751
HMDB IDHMDB0258867
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDC00033454
BiGG IDNot Available
BioCyc IDCPD-11403
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID58995
ChEBI ID131194
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=23103412
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=24214887
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=25258542
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=25628605
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=25866761
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=26041883
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=26307023
8. https://www.ncbi.nlm.nih.gov/pubmed/?term=26384643
9. https://www.ncbi.nlm.nih.gov/pubmed/?term=26756636