CAS 16110-10-4 Acetaminophen Glucuronide (HCID 83944)

基本情報

CAS: 16110-10-4
標準SMILES: CC(=O)Nc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: IPROLSVTVHAQLE-BYNIDDHOSA-N
分子式: C14H17NO8
平均分子量: 327.29 g/mol
単同位体質量: 327.0954165

概要

Acetaminophen O-beta-D-glucosiduronic acid is a beta-D-glucosiduronic acid that is the O-glucuronide of paracetamol (acetaminophen). It has a role as a drug metabolite. It is functionally related to a beta-D-glucuronic acid and a paracetamol. It is a conjugate acid of an acetaminophen O-beta-D-glucosiduronate.

名称と識別子

優先名称: Acetaminophen Glucuronide
IUPAC: (2S,3S,4S,5R,6S)-6-(4-acetamidophenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
現地名: 4-グルクロノシドアセトアニリド
英語名: acetaminophen glucuronide
分子式: C14H17NO8
分子量: 327.29

名称と別名

Acetaminophen glucuronide16110-10-4Paracetamol glucuronide(2S,3S,4S,5R,6S)-6-(4-acetamidophenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid4-acetamidophenol glucuronide8BE7G9R76XDTXSID30936449beta-D-Glucopyranosiduronic acid, 4-(acetylamino)phenylRefChem:108870DTXCID4013650574-acetamidophenyl beta-D-glucopyranosiduronic acidAcetaminophen D-glucuronide

名称をさらに表示

(2S,3S,4S,5R,6S)-6-(4-アセトアミドフェノキシ)-3,4,5-トリヒドロキシオキサン-2-カルボン酸4-グルクロノシドアセトアニリドParacetamol β-D-glucuronideAcetaminophen β-D-glucuronideAcetaminophen O-β-D-glucuronide(4-Acetamidophenyl)-glucuronideAcetaminophen-O-β-D-glucuronideParacetamol Impurity 17 MonomerAcetaminophen beta-D-glucuronidep-Acetamidophenyl β-D-glucuronide

(2S,3s,4s,5r,6s)-6-(4-acetamidophenoxy)-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid(2S,3S,4S,5R,6S)-6-(4-Acetamidophenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acidUNII-8BE7G9R76X4-GLUCURONOSIDOACETANILIDEparacetamol-glucuronideAcetaminophen Impurity 33Paracetamol-O-D-glucuronideCHEMBL1647

物性

構造計算による物性

XLogP: -0.8
極性表面積: 146 Å²
水素結合供与体数: 5
水素結合受容体数: 8
回転可能結合数: 4
重原子数: 23
形式電荷: 0
複雑度: 436

実験および物理化学的性質

DrugsPharmaceuticals -> Metabolite of Paracetamol

Physical DescriptionSolid

物理化学的性質

融点: 195 · 195-198 °C
沸点: 697.4 · 697.4±55.0 °C(Predicted)
比重(密度): 1.61 · 1.610±0.06 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C
外見: Solid
酸解離定数(Pka): 2.79 · 2.79±0.70(Predicted)
色: White to off-white
BRN: 46644 · 46644

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (100%)

安全データ

wgk: 3
hs_code: 29389090
risk_code: 22
hazard_code: Xn

化学と産業

薬理情報

Tissue LocationsKidney

Cellular LocationsCytoplasm

Metabolite PathwaysAcetaminophen Metabolism Pathway

補足説明

定義ChEBI: A beta-D-glucosiduronic acid that is the O-glucuronide of paracetamol (acetaminophen).

化合物ノート

読み込み中…

4-グルクロノシドアセトアニリド