Iothalamate Meglumine

HCID 656642CAS 13087-53-1

部分構造検索類似構造を探す

基本情報

標準SMILES: CNC(=O)c1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I.CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIKey: VLHUSFYMPUDOEL-WZTVWXICSA-N
分子式: C18H26I3N3O9
平均分子量: 809.1 g/mol
単同位体質量: 808.88032341

概要

Iothalamate meglumine is an amidobenzoic acid.

名称と識別子

優先名称: Iothalamate Meglumine
IUPAC: 3-acetamido-2,4,6-triiodo-5-(methylcarbamoyl)benzoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol

名称と別名

Iothalamate meglumineConrayMeglumine iotalamateMeglumine iothalamateIotalamate MeglumineCysto-conray IIMethylglucamine iotalamateMethylglucamine iothalamateConray 30Conray 43XUW72GOP7WD-Glucitol, 1-deoxy-1-(methylamino)-, 3-(acetylamino)-2,4,6-triiodo-5-((methylamino)carbonyl)benzoate (salt)

名称をさらに表示

Iotalamate, MeglumineMeglumine, IotalamateIothalamate, MeglumineMeglumine, IothalamateIothalamic Acid MeglumineIotalamate, MethylglucamineMeglumine, Iothalamic AcidIothalamate, Methylglucamine

データベース識別子

CAS: 13087-53-1
PubChem CID: 656642
DTXSID: DTXSID10926949
ChEMBL: CHEMBL1201125
ChEBI: CHEBI:31714
UNII: XUW72GOP7W
EC Number: 235-998-9

物性

構造計算による物性

極性表面積: 209 Å²
水素結合供与体数: 9
水素結合受容体数: 10
回転可能結合数: 9
重原子数: 33
形式電荷: 0
複雑度: 555

実験および物理化学的性質

Human Drugs · 2 件

FDA approved drugs -> Active ingredient

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P272, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

危険有害性情報

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

毒性情報

Drug Induced Liver Injury · 6 件

Drug Induced Liver Injury Rank (DILIrank 2.0)

Iothalamate meglumine

vNo-DILI-concern

No match

DOI:10.1016/j.drudis.2016.02.015

化学と産業

薬理情報

FDA Pharmacological Classification · 2 件

IOTHALAMATE MEGLUMINE

Radiographic Contrast Agent [EPC]; X-Ray Contrast Activity [MoA]

MeSH Pharmacological ClassificationSubstances used to allow enhanced visualization of tissues.