2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol

HCID 1203CAS 13392-26-2

部分構造検索類似構造を探す

基本情報

標準SMILES: Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2
InChIKey: PFTAWBLQPZVEMU-UHFFFAOYSA-N
分子式: C15H14O6
平均分子量: 290.27 g/mol
単同位体質量: 290.07903817

概要

Catechin is members of the class of hydroxyflavan that have a flavan-3-ol skeleton and its substituted derivatives.

名称と識別子

優先名称: 2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol
IUPAC: 2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol

名称と別名

13392-26-22-(3,4-Dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triolDTXSID10859304RefChem:1060982DTXCID60209138236-471-62-(3,4-Dihydroxyphenyl)chroman-3,5,7-triol7295-85-4(+/-)-Catechin(+/-)-EpicatechinDL-Catechin17334-50-8

名称をさらに表示

2-(3,4-Dihydroxyphenyl)chromane-3,5,7-triolcis-(+/-)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol2H-1-Benzopyran-3,5,7-triol, 2-(3,4-dihydroxyphenyl)-3,4-dihydro-,(2R,3S)-rel-(+/-)-catecholC15H14O6Catechin (hydrate)3,3',4',5,7-Pentahydroxy-flavane( inverted exclamation markA)-Catechin

データベース識別子

CAS: 13392-26-2、17334-50-8、7295-85-4
PubChem CID: 1203
DTXSID: DTXSID10859304
ChEMBL: CHEMBL206452
ChEBI: CHEBI:23053
EC Number: 230-731-2、236-471-6、241-357-4
Nikkaji: J213.895F

物性

構造計算による物性

XLogP: 0.4
極性表面積: 110 Å²
水素結合供与体数: 5
水素結合受容体数: 6
回転可能結合数: 1
重原子数: 21
形式電荷: 0
複雑度: 364

実験および物理化学的性質

SpringerMaterials PropertiesChemical shift

Endocrine DisruptorsPotential endocrine disrupting compound

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

Aggregated GHS information provided per 43 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.