4-(4-Hydroxy-3,5-diiodphenoxy)-3,5-diiodphenylessigsure
Tetraiodothyroacetic acid
Grundinformationen
- CAS
67-30-1- Standard-SMILES
O=C(O)Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1- InChIKey
PPJYSSNKSXAVDB-UHFFFAOYSA-N- Summenformel
- C14H8I4O4
- Durchschnittliche Molmasse
- 747,83 g/mol
- Monoisotopische Masse
- 747,6601
Überblick
3,3',5,5'-tetraiodothyroacetic acid is a monocarboxylic acid that is thyroacetic acid carrying four iodo substituents at positions 3, 3', 5 and 5'. It has a role as a thyroid hormone, an apoptosis inducer and a human metabolite. It is an iodophenol, a monocarboxylic acid, an aromatic ether and a 2-halophenol.
Namen und Bezeichner
- Bevorzugter Name
- Tetraiodothyroacetic acid
- IUPAC
- 2-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]acetic acid
- Lokaler Name
- 4-(4-Hydroxy-3,5-diiodphenoxy)-3,5-diiodphenylessigsure
- Englischer Name
- 3,3',5,5'-Tetraiodothyro-acetic acid
- Summenformel
- C14H8I4O4
- Molmasse
- 747.83
Namen und Synonyme
Tetrac67-30-13,3',5,5'-TETRAIODOTHYROACETIC ACIDTetraiodothyroacetic acidT4-acetic acidDTXSID5048186PA7UX1FFYQThyroacetic acid, 3,3',5,5'-tetraiodo-3,5-Diiodo-4-(4-hydroxy-3,5-diiodophenoxy)benzeneacetic acidAcide 3,5,3',5'-tetraiodothyroacetiqueDTXCID5028160CHEBI:131194
Weitere Namen anzeigen
Tetrac, 10 mM in DMSOT4-Acetic acid impuritytetraiodothyroaceticacidLiothyronine EP Impurity DLevothyroxine – Impurity DLevothyroxine EP Impurity DLinagliptin Impurity CD10097Liothyronine Sodium Impurity D3,5,3’,5’-tetraiodothyroacetique
Acetic acid, (4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl)-3,5,3',5'-tetraiodothyroacetic acidRefChem:188724200-649-12-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]acetic acid3,5,3',5'-Tetraiodo Thyroacetic Acid[4-(4-Hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]acetic acid2-(4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl)acetic acid
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 5,2
- Polarare Oberfläche (TPSA)
- 66,8 Ų
- H-Brücken-Donoren
- 2
- H-Brücken-Akzeptoren
- 4
- Frei drehbare Bindungen
- 4
- Schwere Atome
- 22
- Formalladung
- 0
- Komplexität
- 373
Experimentelle und physikochemische Eigenschaften
DrugsPharmaceuticals -> Listed in ZINC15
Endocrine DisruptorsPotential endocrine disrupting compound
Collision Cross Section203.1 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID5048186]
Physikochemische Eigenschaften
- Schmelzpunkt
- 219 · 219-220 °C (decomp)
- Siedepunkt
- 544.8 · 544.8±50.0 °C(Predicted)
- Dichte
- 2.727 · 2.727±0.06 g/cm3(Predicted)
- storage temp.
- -20 °C · Keep in dark place,Sealed in dry,Store in freezer, under -20°C
- Löslichkeit
- 19.6 · acetone: soluble19.60 - 20.40mg/mL, clear, colorless (or faintly yellow to yellow)
- Aggregatzustand
- powder to crystal
- pka
- 3.98 · 3.98±0.10(Predicted)
- Farbe
- White to Yellow to Green
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
GHS Classification
Danger
H300 (100%): Fatal if swallowed [Danger Acute toxicity, oral]
P264, P270, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 41 reports by companies from 2 notifications to the ECHA C&L Inventory.
Gefahrenhinweise
Hazard Classes and CategoriesAcute Tox. 1 (100%)
Sicherheitsdaten
- wgk
- 3
- ridadr
- UN 2811 6.1/PG 1
- hs_code
- 2916.39.7900
- RTECS-Nr.
- CY1585800
- risk_code
- 28
- hazard_code
- T+
- safety_code
- 45
- hazard_class
- 6.1
- Speicherklasse
- 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
- Hazard Classifications
- Acute Tox. 2 Oral
Chemie und Industrie
Anwendungen
VerwendenThyroid hormone analogue
Ergänzende Hinweise
DefinitionChEBI: A monocarboxylic acid that is thyroacetic acid carrying four iodo substituents at positions 3, 3', 5 and 5'.
Zugehörige Reaktionen
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