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97-77-8 分子结构
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N,N-diethyl[(diethylcarbamothioyl)disulfanyl]carbothioamide

ChemBase编号:701
分子式:C10H20N2S4
平均质量:296.5392
单一同位素质量:296.05093265
SMILES和InChIs

SMILES:
S(SC(=S)N(CC)CC)C(=S)N(CC)CC
Canonical SMILES:
CCN(C(=S)SSC(=S)N(CC)CC)CC
InChI:
InChI=1S/C10H20N2S4/c1-5-11(6-2)9(13)15-16-10(14)12(7-3)8-4/h5-8H2,1-4H3
InChIKey:
AUZONCFQVSMFAP-UHFFFAOYSA-N

引用这个纪录

CBID:701 http://www.chembase.cn/molecule-701.html

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名称和登记号

名称和登记号

名称 登记号
IUPAC标准名
N,N-diethyl[(diethylcarbamothioyl)disulfanyl]carbothioamide
IUPAC传统名
disulfiram
商标名
Abstensil
Abstinil
Abstinyl
Accel Tet
Accel Tet-R
Akrochem Tetd
Alcophobin
Alk-Aubs
Ancazide Et
Antabus
Antabuse
Antadix
Antaenyl
Antaethan
Antaethyl
Antaetil
Antalcol
Antetan
Antethyl
Antetil
Anteyl
Anthethyl
Anti-Ethyl
Antiaethan
Anticol
Antietanol
Antietil
Antikol
Antivitium
Aversan
Averzan
Bonibal
Contralin
Contrapot
Cronetal
Dicupral
Disetil
Disulfan
Disulfram
Ekagom Dtet
Ekagom Teds
Ekagom Tetds
Ekaland Tetd
Ephorran
Espenal
Esperal
Etabus
Ethyl Thiram
Ethyl Thiudad
Ethyl Thiurad
Ethyl Tuads
Ethyl Tuads Rodform
Ethyl Tuex
Ethyldithiourame
Ethyldithiurame
Etyl Tuex
Exhoran
Exhorran
Gababentin
Hoca
Krotenal
Nocbin
Nocceler Tet
Nocceler Tet-G
Noxal
Perkacit Tetd
Perkait Tetd
Refusal
Ro-Sulfiram
Sanceler Tet
Sanceler Tet-G
Soxinol Tet
Stopaethyl
Stopethyl
Stopety
Stopetyl
Super Rodiatox
TTS
Tenurid
Tenutex
Tetidis
Tetradin
Tetradine
Tetraetil
Teturam
Teturamin
Thiocid
Thiophos
Thioscabin
Thireranide
Tillram
Tiuram
TTS X
别名
双(二乙基硫代氨基甲酰)二硫化物
双硫仑
双硫醒
二硫化四乙基秋兰姆
四乙基二硫化秋兰姆
1,1',1'',1'''-{Disulfanediylbis[(thioxomethylene)-nitrilo]}tetraethane
Dupon 4472
Dupont Fungicide 4472
Disulfuram
Disulphuram
TATD
TETD
Tetraethylthioperoxydicarbonic Diamide
Tetraethylthiram Disulfide
Tetraethylthiram Disulphide
Tetraethylthiuram
Tetraethylthiuram Disulfide
Tetraethylthiuram Disulphide
Tetraethylthiuram Sulfide
Tetraethylthiuran Disulfide
TTD
Usaf B-33
Disulfiram
Bis(diethylthiocarbamoyl) disulfide
Antabuse
Antabus
1-(diethylthiocarbamoyldisulfanyl)-N,N-diethyl-methanethioamide
Tetraethylthiuram disulfide
Bis(diethylthiocarbamyl) disulfide
Disulfiram
CAS号
97-77-8
EC号
202-607-8
MDL号
MFCD00009048
Beilstein号
1712560
默克索引号
143364
PubChem SID
24888757
46506008
24278722
160964164
PubChem CID
3117
CHEBI ID
4659
ATC码
P03AA04
N07BB01
CHEMBL
964
Chemspider ID
3005
DrugBank ID
DB00822
KEGG ID
D00131
美国药典/FDA物质标识码
TR3MLJ1UAI
维基百科标题
Disulfiram
Medline Plus
a682602

理论计算性质

理论计算性质

JChem ALOGPS 2.1
质子受体 质子供体
LogD (pH = 5.5) 4.159759  LogD (pH = 7.4) 4.159759 
Log P 4.159759  摩尔折射率 88.2352 cm3
极化性 34.53991 Å3 极化表面积 6.48 Å2
可自由旋转的化学键 里宾斯基五规则 true 
Log P 3.88  LOG S -4.37 
溶解度 1.26e-02 g/l 

分子性质

分子性质

理化性质 安全信息 药理学性质 产品相关信息 生物活性(PubChem)
溶解度
4.09 mg/L expand 查看数据来源
熔点
69-71 °C(lit.) expand 查看数据来源
69-72°C expand 查看数据来源
70 °C expand 查看数据来源
沸点
1.17 °C at 17 mmHg expand 查看数据来源
117°C/17mm expand 查看数据来源
密度
1.30 (water = 1) expand 查看数据来源
1.300 expand 查看数据来源
疏水性(logP)
1.9 expand 查看数据来源
保存条件
-20°C expand 查看数据来源
Room Temperature (15-30°C) expand 查看数据来源
保存注意事项
IRRITANT expand 查看数据来源
RTECS编号
JO1225000 expand 查看数据来源
欧盟危险性物质标志
环境危害性(Nature polluting) 环境危害性(Nature polluting) (N) expand 查看数据来源
X expand 查看数据来源
有害性(Harmful) 有害性(Harmful) (Xn) expand 查看数据来源
联合国危险货物编号
2811 expand 查看数据来源
3077 expand 查看数据来源
UN3077 expand 查看数据来源
MSDS下载
下载链接 expand 查看数据来源
下载链接 expand 查看数据来源
下载链接 expand 查看数据来源
德国WGK号
3 expand 查看数据来源
联合国危险货物等级
6.1 expand 查看数据来源
9 expand 查看数据来源
联合国危险货物包装类别(PG)
3 expand 查看数据来源
III expand 查看数据来源
澳大利亚Hazchem
2X expand 查看数据来源
危险公开号
22-43-48/22-50/53 expand 查看数据来源
R:22-43-48/22-50/53 expand 查看数据来源
安全公开号
24-37-60-61 expand 查看数据来源
S:24-37-60-61 expand 查看数据来源
欧盟危险货物分类
T2 expand 查看数据来源
欧盟危险识别号(EUHIN)
6.1B expand 查看数据来源
美国ERG指导号
154 expand 查看数据来源
TSCA收录
false expand 查看数据来源
expand 查看数据来源
GHS危险品标识
GHS07 expand 查看数据来源
GHS08 expand 查看数据来源
GHS09 expand 查看数据来源
GHS警示词
Warning expand 查看数据来源
GHS危险声明
H302-H317-H373-H410 expand 查看数据来源
H373-H400-H410-H302-H317 expand 查看数据来源
GHS警示性声明
P260-P261-P280-P302+P352-P321-P501A expand 查看数据来源
P273-P280-P501 expand 查看数据来源
个人保护装置
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand 查看数据来源
RID/ADR
UN 3077 9/PG 3 expand 查看数据来源
给药途径
Oral, subdermal implant expand 查看数据来源
半衰期
60–120 hours expand 查看数据来源
代谢
Hepatic to diethylthiocarbamate expand 查看数据来源
妊娠期药物分类
C (US) expand 查看数据来源
相关基因信息
human ... ALDH2(217), CYP1A2(1544) expand 查看数据来源
human ... CYP1A2(1544) expand 查看数据来源
纯度
≥97% expand 查看数据来源
≥97.0% (S) expand 查看数据来源
97% expand 查看数据来源
成盐信息
Free Base expand 查看数据来源
质检报告
下载链接 expand 查看数据来源
线性分子式
(C2H5)2NCSS2CSN(C2H5)2 expand 查看数据来源

详细说明

详细说明

MP Biomedicals MP Biomedicals Selleck Chemicals Selleck Chemicals Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich DrugBank DrugBank
MP Biomedicals -  02150998 external link
Crystalline
Dopamine β-hydroxylase inhibitor.
Selleck Chemicals -  S1680 external link
Research Area: Neurological Disease
Biological Activity:
Disulfiram is an agent used to support the treatment of chronic alcoholism by producing an acute sensitivity to alcohol. Disulfiram is also being studied as a treatment for cocaine dependence, as it prevents the breakdown of dopamine (a neurotransmitter whose release is stimulated by cocaine); the excess dopamine results in increased anxiety, higher blood pressure, restlessness and other unpleasant symptoms. Several studies have reported that it has anti-protozoal activity as well. [1]
Sigma Aldrich -  T1132 external link
Application
乙醇脱氢酶抑制剂。
研究表明,双硫仑可作为原型,用于开发靶向 PKC 同工酶中氧化还原调控型 Cys 开关的新型防癌剂。Proceedings of the AACR,第45卷,2004 年 3 月。#2242
Sigma Aldrich -  86720 external link
Application
乙醇脱氢酶抑制剂。
包装
1 kg in poly bottle
50, 250 g in poly bottle
DrugBank -  DB00822 external link
Item Information
Drug Groups approved
Description A carbamate derivative used as an alcohol deterrent. It is a relatively nontoxic substance when administered alone, but markedly alters the intermediary metabolism of alcohol. When alcohol is ingested after administration of disulfiram, blood acetaldehyde concentrations are increased, followed by flushing, systemic vasodilation, respiratory difficulties, nausea, hypotension, and other symptoms (acetaldehyde syndrome). It acts by inhibiting aldehyde dehydrogenase. [PubChem]
Indication For the treatment and management of chronic alcoholism
Pharmacology Disulfiram produces a sensitivity to alcohol which results in a highly unpleasant reaction when the patient under treatment ingests even small amounts of alcohol. Disulfiram blocks the oxidation of alcohol at the acetaldehyde stage during alcohol metabolism following disulfiram intake, the concentration of acetaldehyde occurring in the blood may be 5 to 10 times higher than that found during metabolism of the same amount of alcohol alone. Accumulation of acetaldehyde in the blood produces a complex of highly unpleasant symptoms referred to hereinafter as the disulfiram-alcohol reaction. This reaction, which is proportional to the dosage of both disulfiram and alcohol, will persist as long as alcohol is being metabolized. Disulfiram does not appear to influence the rate of alcohol elimination from the body. Prolonged administration of disulfiram does not produce tolerance; the longer a patient remains on therapy, the more exquisitely sensitive he becomes to alcohol.
Toxicity LD50=8.6g/kg (orally in rats). Symptoms of overdose include irritation, slight drowsiness, unpleasant taste, mild GI disturbances, and orthostatic hypotension.
Affected Organisms
Humans and other mammals
Biotransformation Hepatic.
Absorption Disulfiram is absorbed slowly from the gastrointestinal tract (80 to 90% of oral dose).
References
Nash T, Rice WG: Efficacies of zinc-finger-active drugs against Giardia lamblia. Antimicrob Agents Chemother. 1998 Jun;42(6):1488-92. [Pubmed]
Bouma MJ, Snowdon D, Fairlamb AH, Ackers JP: Activity of disulfiram (bis(diethylthiocarbamoyl)disulphide) and ditiocarb (diethyldithiocarbamate) against metronidazole-sensitive and -resistant Trichomonas vaginalis and Tritrichomonas foetus. J Antimicrob Chemother. 1998 Dec;42(6):817-20. [Pubmed]
Gaval-Cruz M, Weinshenker D: mechanisms of disulfiram-induced cocaine abstinence: antabuse and cocaine relapse. Mol Interv. 2009 Aug;9(4):175-87. [Pubmed]
External Links
Wikipedia
RxList
Drugs.com

参考文献

参考文献

供应商提供 Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • http://en.wikipedia.org/wiki/Disulfiram
  • Nash T, Rice WG: Efficacies of zinc-finger-active drugs against Giardia lamblia. Antimicrob Agents Chemother. 1998 Jun;42(6):1488-92. Pubmed
  • Bouma MJ, Snowdon D, Fairlamb AH, Ackers JP: Activity of disulfiram (bis(diethylthiocarbamoyl)disulphide) and ditiocarb (diethyldithiocarbamate) against metronidazole-sensitive and -resistant Trichomonas vaginalis and Tritrichomonas foetus. J Antimicrob Chemother. 1998 Dec;42(6):817-20. Pubmed
  • Gaval-Cruz M, Weinshenker D: mechanisms of disulfiram-induced cocaine abstinence: antabuse and cocaine relapse. Mol Interv. 2009 Aug;9(4):175-87. Pubmed
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