1,4-디머캅토부탄-2,3-디올

1,4-Dimercapto-2,3-butanediol

HCID 19001CAS 3483-12-3

기본 정보

표준 SMILES: OC(CS)C(O)CS
InChIKey: VHJLVAABSRFDPM-UHFFFAOYSA-N
분자식: C4H10O2S2
평균 분자량: 154.3 g/mol
단동위원소 질량: 154.01222156

개요

1,4-dithiothreitol is the threo-diastereomer of 1,4-dimercaptobutane-2,3-diol. It has a role as a chelator, a reducing agent and a human metabolite. It is a dithiol and a 1,4-dimercaptobutane-2,3-diol.

이름 및 식별자

우선 이름: 1,4-Dimercapto-2,3-butanediol
IUPAC: 1,4-bis(sulfanyl)butane-2,3-diol
현지명: 1,4-디머캅토부탄-2,3-디올
영어명: 1,4-dimercaptobutane-2,3-diol
분자식: C4H10O2S2
분자량: 154.25

이름 및 동의어

1,4-Dimercaptobutane-2,3-diol7634-42-62,3-Butanediol, 1,4-dimercapto-1,4-dimercapto-2,3-butanediolCHEBI:25189DTXSID80859811RefChem:416804GlyTouCan:G05560BADTXCID10209709G05560BA231-563-2dl-Dithiothreitol

이름 더 보기

1,4-디머캅토부탄-2,3-디올diothiothreitol

1,4-bis(sulfanyl)butane-2,3-diol1,4-Dithio-dl-threitol1,4-disulfanylbutane-2,3-diolrac-DithiothreitolDL-2,3-Dihydroxy-1,4-butanedithiol1,4-Bissulfanylbutane-2,3-diol16096-97-227565-41-9

데이터베이스 식별자

CAS: 3483-12-3、7634-42-6
PubChem CID: 19001
DTXSID: DTXSID80859811
ChEMBL: CHEMBL47903
ChEBI: CHEBI:18320
EC Number: 231-563-2
Nikkaji: J307.897C

물성

구조 계산 물성

XLogP: -0.4
극성 표면적: 42.5 Å²
수소 결합 공여자 수: 4
수소 결합 수용자 수: 4
회전 가능 결합 수: 3
무거운 원자 수: 8
형식 전하: 0
복잡도: 52

실험 및 물리화학적 성질

Chemical ClassesOther Classes -> Sulfur Compounds (Alcohols)

Physical DescriptionWhite powder with an unpleasant odor; [Alfa Aesar MSDS]

물리화학적 성질

EPA: 2 · 2,3-Butanediol, 1,4-dimercapto- (7634-42-6)

안전 및 규제

GHS 분류

GHS Classification · 6건

Warning

H302 (98.1%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 106 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Warning

H302 (97.5%): Harmful if swallowed [Warning Acute toxicity, oral]

유해성 정보

Hazards Summary · 1건

Causes change in righting reflex and alteration of operant conditioning in acute intraperitoneal studies of rats; Intraperitoneal LD50 (mouse) = 169 mg/kg; [RTECS] A skin and strong eye irritant; Toxic by ingestion; [Alfa Aesar MSDS] See 1,4-Dithiothreitol.

Hazard Classes and Categories · 3건

Acute Tox. 4 (100%)

Acute Tox. 4 (98.1%)

Acute Tox. 4 (97.5%)