3,3',5,5'-테트라요오도티로-아세트산

Tetraiodothyroacetic acid

HCID 65552CAS 67-30-1

기본 정보

표준 SMILES: O=C(O)Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1
InChIKey: PPJYSSNKSXAVDB-UHFFFAOYSA-N
분자식: C14H8I4O4
평균 분자량: 747.83 g/mol
단동위원소 질량: 747.66015074

개요

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.

이름 및 식별자

우선 이름: Tetraiodothyroacetic acid
IUPAC: 2-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]acetic acid
현지명: 3,3',5,5'-테트라요오도티로-아세트산
영어명: 3,3',5,5'-Tetraiodothyro-acetic acid
분자식: C14H8I4O4
분자량: 747.83

이름 및 동의어

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

이름 더 보기

3,3',5,5'-테트라요오도티로-아세트산Tetrac, 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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 5.2
극성 표면적: 66.8 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 4
회전 가능 결합 수: 4
무거운 원자 수: 22
형식 전하: 0
복잡도: 373

실험 및 물리화학적 성질

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]

물리화학적 성질

녹는점: 219 · 219-220 °C (decomp)
끓는 점: 544.8 · 544.8±50.0 °C(Predicted)
밀도: 2.727 · 2.727±0.06 g/cm3(Predicted)
저장 조건: -20 °C · Keep in dark place,Sealed in dry,Store in freezer, under -20°C
용해도: 19.6 · 아세톤: 가용성19.60 - 20.40mg/mL, 투명, 무색(또는 희미한 노란색에서 노란색)
물리적 상태: powder to crystal
산도 계수 (pKa): 3.98 · 3.98±0.10(Predicted)
색상: 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

안전 및 규제

GHS 분류

GHS Classification · 4건

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.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 1 (100%)

안전 데이터

wgk: 3
rtecs: CY1585800
ridadr: UN 2811 6.1/PG 1
HS 번호: 2916.39.7900
risk_code: 28
hazard_code: T+
safety_code: 45
위험 등급: 6.1
Hazard Classifications: Acute Tox. 2 Oral
스토리지 클래스: 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials