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Isobornyl thiocyanoacetate | 115-31-1

中文名称
——
中文别名
——
英文名称
Isobornyl thiocyanoacetate
英文别名
[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-thiocyanatoacetate
Isobornyl thiocyanoacetate化学式
CAS
115-31-1
化学式
C13H19NO2S
mdl
——
分子量
253.36
InChiKey
IXEVGHXRXDBAOB-GBIKHYSHSA-N
BEILSTEIN
——
EINECS
——
  • 物化性质
  • 计算性质
  • ADMET
  • 安全信息
  • SDS
  • 制备方法与用途
  • 上下游信息
  • 反应信息
  • 文献信息
  • 表征谱图
  • 同类化合物
  • 相关功能分类
  • 相关结构分类

物化性质

  • 沸点:
    bp0.06 95°
  • 密度:
    d425 1.1465
  • 闪点:
    82°C (180°F)
  • 颜色/状态:
    CLEAR, AMBER LIQUID
  • 气味:
    Terpene-like odor
  • 溶解度:
    Very soluble in alcohol, benzene, chloroform, ether; practically insoluble in water.
  • 蒸汽压力:
    0.06 MM HG @ 95 °C
  • 稳定性/保质期:

    IT IS STABLE UNDER NORMAL STORAGE CONDITIONS.

  • 分解:
    When heated to decomp it emits very toxic fumes of NOx and SOx /nitrogen oxides and sulfur oxides/.
  • 腐蚀性:
    SOMEWHAT CORROSIVE TO GALVANIZED IRON
  • 折光率:
    Index of refraction = 1.512 @ 25 °C/D

计算性质

  • 辛醇/水分配系数(LogP):
    4
  • 重原子数:
    17
  • 可旋转键数:
    4
  • 环数:
    2.0
  • sp3杂化的碳原子比例:
    0.85
  • 拓扑面积:
    75.4
  • 氢给体数:
    0
  • 氢受体数:
    4

ADMET

代谢
在活小鼠中...摄入多种有机硫氰酸盐后释放了氢氰酸。...谷胱甘肽S-转移酶催化了谷胱甘肽硫氰酸的反应,释放了氢氰酸。...甚至在没有这种酶的情况下,比奈特与谷胱甘肽反应释放了氢氰酸...
IN LIVING MICE...HCN WAS RELEASED AFTER INGESTION OF MANY ORGANOTHIOCYANATES. ...GLUTATHIONE S-TRANSFERASES CATALYZED REACTION OF GLUTATHIONE WITH THE THIOCYANATE SULFUR AND RELEASED HCN. ... THANITE REACTED WITH GLUTATHIONE TO RELEASE /HCN EVEN WITHOUT THIS ENZYME/...
来源:Hazardous Substances Data Bank (HSDB)
代谢
肝脏匀浆和家蝇释放出氢氰酸硫酸盐中。
HOMOGENATES OF MOUSE LIVER AND WHOLE HOUSEFLIES LIBERATED HCN FROM THANITE.
来源:Hazardous Substances Data Bank (HSDB)
代谢
已经注意到鱼体内异冰片醋酸的S-甲基化。
S-METHYLATION OF ISOBORNYL THIOCYANOACETATE HAS BEEN NOTED IN FISH.
来源:Hazardous Substances Data Bank (HSDB)
代谢
鲢鱼和鲈鱼中噻嗪残留物的分析。代谢物异戊基硫代乙酸甲酯被分离出来。
ANALYSIS FOR RESIDUES OF THANITE IN CARP AND LARGEMOUTH BASS. THE METABOLITE, ISOBORNYL ALPHA-(METHYLTHIO)ACETATE WAS ISOLATED.
来源:Hazardous Substances Data Bank (HSDB)
代谢
有机腈类通过肝脏中的细胞色素P450酶的作用转化为化物离子。化物迅速被吸收并在全身分布。化物主要通过罗丹酶或3-巯基丙酸转移酶代谢成硫氰酸盐。化物的代谢物通过尿液排出。
Organic nitriles are converted into cyanide ions through the action of cytochrome P450 enzymes in the liver. Cyanide is rapidly absorbed and distributed throughout the body. Cyanide is mainly metabolized into thiocyanate by either rhodanese or 3-mercaptopyruvate sulfur transferase. Cyanide metabolites are excreted in the urine. (L96)
来源:Toxin and Toxin Target Database (T3DB)
毒理性
  • 毒性总结
有机腈在体内和体外都会分解成化物离子。因此,有机腈的主要毒性机制是它们产生有毒的化物离子或氢氰酸化物是电子传递链第四个复合体(存在于真核细胞线粒体膜中)中的细胞色素c氧化酶的抑制剂。它与这种酶中的三价原子形成复合物。化物与这种细胞色素的结合阻止了电子从细胞色素c氧化酶传递到氧气。结果,电子传递链被中断,细胞无法再通过有氧呼吸产生ATP能量。主要依赖有氧呼吸的组织,如中枢神经系统和心脏,受到特别影响。化物也通过绑定过氧化氢酶谷胱甘肽过氧化物酶、变性血红蛋白、羟胺素、磷酸酶、酪氨酸酶抗坏血酸氧化酶黄嘌呤氧化酶、琥珀酸脱氢酶和Cu/Zn超氧化物歧化酶产生一些毒性效应。化物与变性血红蛋白中的三价离子结合形成无活性的化变性血红蛋白。
Organic nitriles decompose into cyanide ions both in vivo and in vitro. Consequently the primary mechanism of toxicity for organic nitriles is their production of toxic cyanide ions or hydrogen cyanide. Cyanide is an inhibitor of cytochrome c oxidase in the fourth complex of the electron transport chain (found in the membrane of the mitochondria of eukaryotic cells). It complexes with the ferric iron atom in this enzyme. The binding of cyanide to this cytochrome prevents transport of electrons from cytochrome c oxidase to oxygen. As a result, the electron transport chain is disrupted and the cell can no longer aerobically produce ATP for energy. Tissues that mainly depend on aerobic respiration, such as the central nervous system and the heart, are particularly affected. Cyanide is also known produce some of its toxic effects by binding to catalase, glutathione peroxidase, methemoglobin, hydroxocobalamin, phosphatase, tyrosinase, ascorbic acid oxidase, xanthine oxidase, succinic dehydrogenase, and Cu/Zn superoxide dismutase. Cyanide binds to the ferric ion of methemoglobin to form inactive cyanmethemoglobin. (L97)
来源:Toxin and Toxin Target Database (T3DB)
毒理性
  • 致癌物分类
对人类不具有致癌性(未被国际癌症研究机构IARC列名)。
No indication of carcinogenicity to humans (not listed by IARC).
来源:Toxin and Toxin Target Database (T3DB)
毒理性
  • 健康影响
短时间内接触高浓度的化物会对大脑和心脏造成伤害,甚至可能导致昏迷、癫痫、呼吸暂停、心脏骤停和死亡。长期吸入化物会引起呼吸困难、胸痛、呕吐、血象改变、头痛和甲状腺肿大。皮肤接触化物盐可能会引起刺激并产生溃疡。
Exposure to high levels of cyanide for a short time harms the brain and heart and can even cause coma, seizures, apnea, cardiac arrest and death. Chronic inhalation of cyanide causes breathing difficulties, chest pain, vomiting, blood changes, headaches, and enlargement of the thyroid gland. Skin contact with cyanide salts can irritate and produce sores. (L96, L97)
来源:Toxin and Toxin Target Database (T3DB)
毒理性
  • 暴露途径
口服(L96);吸入(L96);皮肤给药(L96)
Oral (L96) ; inhalation (L96) ; dermal (L96)
来源:Toxin and Toxin Target Database (T3DB)
毒理性
  • 症状
化物中毒的表现包括快速、深大的呼吸和呼吸急促,全身无力,眩晕,头痛,头晕,混乱,抽搐/癫痫发作,最终失去意识。
Cyanide poisoning is identified by rapid, deep breathing and shortness of breath, general weakness, giddiness, headaches, vertigo, confusion, convulsions/seizures and eventually loss of consciousness. (L96, L97)
来源:Toxin and Toxin Target Database (T3DB)

安全信息

  • 危险品标志:
    N,Xn
  • 安全说明:
    S24/25,S60,S61
  • 危险类别码:
    R22,R50/53
  • WGK Germany:
    3
  • RTECS号:
    EM4900000
  • 包装等级:
    I
  • 危险类别:
    8

文献信息

  • Methods and compositions for increasing the efficacy of biologically-active ingredients
    申请人:Windsor Brian J.
    公开号:US20060276339A1
    公开(公告)日:2006-12-07
    The invention provides methods and compositions for modulating the sensitivity of cells to cytotoxic compounds and other active agents. In accordance with the invention, compositions are provided comprising combinations of ectophosphatase inhibitors and active agents. Active agents include antibiotics, fungicides, herbicides, insecticides, chemotherapeutic agents, and plant growth regulators. By increasing the efficacy of active agents, the invention allows use of compositions with lowered concentrations of active ingredients.
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