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

HCID 1203CAS 13392-26-2

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2
InChIKey: PFTAWBLQPZVEMU-UHFFFAOYSA-N
분자식: C15H14O6
평균 분자량: 290.27 g/mol
단동위원소 질량: 290.07903817

개요

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

이름 및 식별자

우선 이름: 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

이름 및 동의어

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

이름 더 보기

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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 0.4
극성 표면적: 110 Å²
수소 결합 공여자 수: 5
수소 결합 수용자 수: 6
회전 가능 결합 수: 1
무거운 원자 수: 21
형식 전하: 0
복잡도: 364

실험 및 물리화학적 성질

SpringerMaterials PropertiesChemical shift

Endocrine DisruptorsPotential endocrine disrupting compound

안전 및 규제

GHS 분류

GHS Classification · 4건

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.