3,5-ジヨード-4-(3,5-ジヨード-4-ヒドロキシフェノキシ)ベンゼン酢酸

Tetraiodothyroacetic acid

HCID 65552CAS 67-30-1

基本情報

標準SMILES: O=C(O)Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1
InChIKey: PPJYSSNKSXAVDB-UHFFFAOYSA-N
分子式: C14H8I4O4
平均分子量: 747.83 g/mol
単同位体質量: 747.66015074

概要

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.

名称と識別子

優先名称: Tetraiodothyroacetic acid
IUPAC: 2-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]acetic acid
現地名: 3,5-ジヨード-4-(3,5-ジヨード-4-ヒドロキシフェノキシ)ベンゼン酢酸
英語名: 3,3',5,5'-Tetraiodothyro-acetic acid
分子式: C14H8I4O4
分子量: 747.83

名称と別名

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

名称をさらに表示

3,5-ジヨード-4-(3,5-ジヨード-4-ヒドロキシフェノキシ)ベンゼン酢酸[3,5-ジヨード-4-(3,5-ジヨード-4-ヒドロキシフェノキシ)フェニル]酢酸2-[3,5-ジヨード-4-(4-ヒドロキシ-3,5-ジヨードフェノキシ)フェニル]酢酸テトラヨードチロ酢酸4-(4-ヒドロキシ-3,5-ジヨードフェノキシ)-3,5-ジヨードベンゼン酢酸3,5,3',5'-テトラヨードチロ酢酸3,3',5,5'-テトラヨードチロ酢酸3,5,3′,5′-テトラヨードチロ酢酸2-[4-(4-ヒドロキシ-3,5-ジヨードフェノキシ)-3,5-ジヨードフェニル]酢酸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

データベース識別子

CAS: 67-30-1
PubChem CID: 65552
DTXSID: DTXSID5048186
ChEMBL: CHEMBL549748
ChEBI: CHEBI:131194
UNII: PA7UX1FFYQ
EC Number: 200-649-1
Nikkaji: J192.547D

物性

構造計算による物性

XLogP: 5.2
極性表面積: 66.8 Å²
水素結合供与体数: 2
水素結合受容体数: 4
回転可能結合数: 4
重原子数: 22
形式電荷: 0
複雑度: 373

実験および物理化学的性質

DrugsPharmaceuticals -> Listed in ZINC15

Endocrine DisruptorsPotential endocrine disrupting compound

Collision Cross Section203.1 Å² [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID5048186]

物理化学的性質

融点: 219 · 219-220 °C (decomp)
沸点: 544.8 · 544.8±50.0 °C(Predicted)
比重(密度): 2.727 · 2.727±0.06 g/cm3(Predicted)
貯蔵温度: -20 °C · Keep in dark place,Sealed in dry,Store in freezer, under -20°C
溶解性: 19.6 · アセトン：可溶19.60～20.40mg/mL、無色透明（または微黄色～黄色）
外見: powder to crystal
酸解離定数(Pka): 3.98 · 3.98±0.10(Predicted)
色: White to Yellow to Green
InChI: InChI=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)
InChIKey: PPJYSSNKSXAVDB-UHFFFAOYSA-N
SMILES: C1(CC(O)=O)=CC(I)=C(OC2=CC(I)=C(O)C(I)=C2)C(I)=C1

安全と法規制

GHS分類

GHS Classification · 4 件

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.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 1 (100%)

安全データ

wgk: 3
rtecs: CY1585800
ridadr: UN 2811 6.1/PG 1
hs_code: 2916.39.7900
risk_code: 28
hazard_code: T+
safety_code: 45
hazard_class: 6.1
Hazard Classifications: Acute Tox. 2 Oral
ストレージクラス: 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials