四碘甲状腺乙酸

Tetraiodothyroacetic acid

HCID 65552CAS 67-30-1

基本信息

标准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
单同位素质量: 747.66015074

概述

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.

名称与标识

首选名称: Tetraiodothyroacetic acid
IUPAC: 2-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]acetic acid
中文名: 四碘甲状腺乙酸
英文名: 3,3',5,5'-Tetraiodothyro-acetic acid
分子式: C14H8I4O4
分子量: 747.83

名称与别名

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

展开更多名称

T4-乙酸四碘甲状腺乙酸左甲状腺素–杂质D化合物TAK875碘塞罗宁 EP杂质D左甲状腺素EP杂质D碘塞罗宁钠EP杂质D碘甲状腺素EP杂质D左甲状腺素钠BP杂质D左旋甲状腺素EP杂质DTetrac, 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

数据库标识

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

性质

结构计算性质

XLogP: 5.2
极性表面积: 66.8 Å²
氢键供体: 2
氢键受体: 4
可旋转键: 4
重原子: 22
形式电荷: 0
复杂度: 373

实验与物化性质

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]

物理化学性质

熔点: 219 · 219-220 °C (decomp)
沸点: 544.8 · 544.8±50.0 °C(Predicted)
密度: 2.727 · 2.727±0.06 g/cm3(Predicted)
储存条件: -20 °C · Keep in dark place,Sealed in dry,Store in freezer, under -20°C
溶解度: 19.6 · acetone: soluble19.60 - 20.40mg/mL, clear, colorless (or faintly yellow to yellow)
形态: powder to crystal
酸度系数(pKa): 3.98 · 3.98±0.10(Predicted)
颜色: 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

安全与法规

GHS分类

GHS Classification · 4 条

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.

危害信息

Hazard Classes and CategoriesAcute Tox. 1 (100%)

安全数据

wgk: 3
RTECS号: CY1585800
危险等级: 6.1
存储类别: 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
安全说明: 45
海关编码: 2916.39.7900
危险品标志: T+
危险性类别: Acute Tox. 2 Oral
危险类别码: 28
危险品运输编号: UN 2811 6.1/PG 1