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(4-甲基苯基)硫酸盐 | 3233-58-7

中文名称
(4-甲基苯基)硫酸盐
中文别名
对甲酚硫酸盐标准品
英文名称
p-cresol sulfate
英文别名
p-Cresyl Sulfate;4-cresol sulfate;PCS;p-Tolylsulfat;(4-methylphenyl) hydrogen sulfate
(4-甲基苯基)硫酸盐化学式
CAS
3233-58-7
化学式
C7H8O4S
mdl
——
分子量
188.204
InChiKey
WGNAKZGUSRVWRH-UHFFFAOYSA-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

  • 密度:
    1.428±0.06 g/cm3(Predicted)
  • 物理描述:
    Solid

计算性质

  • 辛醇/水分配系数(LogP):
    1.3
  • 重原子数:
    12
  • 可旋转键数:
    2
  • 环数:
    1.0
  • sp3杂化的碳原子比例:
    0.14
  • 拓扑面积:
    72
  • 氢给体数:
    1
  • 氢受体数:
    4

ADMET

代谢
尿素毒素往往会因为饮食过量或者肾脏过滤功能不佳而在血液中积聚。大多数尿素毒素是代谢废物,通常通过尿液或粪便排出。
Uremic toxins tend to accumulate in the blood either through dietary excess or through poor filtration by the kidneys. Most uremic toxins are metabolic waste products and are normally excreted in the urine or feces.
来源:Toxin and Toxin Target Database (T3DB)
毒理性
  • 毒性总结
尿毒症毒素如对甲酚硫酸盐通过有机离子转运体(尤其是OAT3)积极运输到肾脏中。尿毒症毒素水平的增加可以刺激活性氧种类的产生。这似乎是通过尿毒症毒素直接结合或抑制NADPH氧化酶酶(尤其是肾脏和心脏中丰富的NOX4)(A7868)来介导的。活性氧种类可以诱导几种不同的DNA甲基转移酶(DNMTs),这些酶参与沉默一种名为KLOTHO的蛋白质。KLOTHO已被确定在抗衰老、矿物质代谢和维生素D代谢中具有重要作用。许多研究表明,在急性或慢性肾脏疾病中,由于局部活性氧种类水平升高,KLOTHO mRNA和蛋白质水平会降低(A7869)。
Uremic toxins such as p-Cresol sulfate are actively transported into the kidneys via organic ion transporters (especially OAT3). Increased levels of uremic toxins can stimulate the production of reactive oxygen species. This seems to be mediated by the direct binding or inhibition by uremic toxins of the enzyme NADPH oxidase (especially NOX4 which is abundant in the kidneys and heart) (A7868). Reactive oxygen species can induce several different DNA methyltransferases (DNMTs) which are involved in the silencing of a protein known as KLOTHO. KLOTHO has been identified as having important roles in anti-aging, mineral metabolism, and vitamin D metabolism. A number of studies have indicated that KLOTHO mRNA and protein levels are reduced during acute or chronic kidney diseases in response to high local levels of reactive oxygen species (A7869).
来源:Toxin and Toxin Target Database (T3DB)
毒理性
  • 致癌物分类
对人类无致癌性(未列入国际癌症研究机构IARC清单)。
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
长期暴露于尿毒症毒素可能会导致多种疾病,包括肾脏损伤、慢性肾病和心血管疾病。
Chronic exposure to uremic toxins can lead to a number of conditions including renal damage, chronic kidney disease and cardiovascular disease.
来源:Toxin and Toxin Target Database (T3DB)
毒理性
  • 暴露途径
内源性的,摄入,皮肤(接触)
Endogenous, Ingestion, Dermal (contact)
来源:Toxin and Toxin Target Database (T3DB)
毒理性
  • 症状
作为尿毒症毒素,这种化合物可以引起尿毒症综合征。尿毒症综合征可能影响身体的任何部位,并可能导致恶心、呕吐、食欲丧失和体重减轻。它还可能引起精神状态的变化,如混乱、意识减退、躁动、精神疾病、癫痫和昏迷。还可能出现异常出血,例如在非常轻微的损伤后自发或大量出血。心脏问题,如心律不齐、心脏包膜(心包炎)炎症和心脏压力增加,也可能出现在尿毒症综合征患者身上。由于肺部和胸壁之间(胸腔积液)的液体积聚导致的呼吸急促也可能出现。
As a uremic toxin, this compound can cause uremic syndrome. Uremic syndrome may affect any part of the body and can cause nausea, vomiting, loss of appetite, and weight loss. It can also cause changes in mental status, such as confusion, reduced awareness, agitation, psychosis, seizures, and coma. Abnormal bleeding, such as bleeding spontaneously or profusely from a very minor injury can also occur. Heart problems, such as an irregular heartbeat, inflammation in the sac that surrounds the heart (pericarditis), and increased pressure on the heart can be seen in patients with uremic syndrome. Shortness of breath from fluid buildup in the space between the lungs and the chest wall (pleural effusion) can also be present.
来源:Toxin and Toxin Target Database (T3DB)

安全信息

  • 海关编码:
    2902909090

SDS

SDS:8e169e08008c5fdfba69205d8d9019c3
查看

制备方法与用途

对甲酚硫酸酯是主要的尿毒症毒素,由酪氨酸和苯丙氨酸在肝内的代谢产物衍生而来,存在于慢性肾病(CKD)患者的血液中。

反应信息

  • 作为反应物:
    描述:
    (4-甲基苯基)硫酸盐 在 Helix pomatia arylsulfatase 作用下, 以 aq. acetate buffer 为溶剂, 反应 4.0h, 生成 对甲酚
    参考文献:
    名称:
    选择性研究肠道微生物群衍生代谢产物的新酶和质谱方法†
    摘要:
    肠道菌群通过代谢相互作用显着影响人体生理。对细菌及其人类宿主的共代谢的选择性研究是一项艰巨的任务,其分析方法受到限制。一类与此代谢相关的代谢产物是O-硫酸化的化合物。在这里,我们描述了一种新的酶促测定方法的开发,用于该第二阶段修饰类别的选择性质谱研究。对人类尿液和粪便样品的分析导致检测到206种硫酸化代谢产物,是人类代谢组数据库中报告的三倍。我们使用合成的内标和质谱碎裂实验确定了36种硫酸盐代谢物的化学结构,包括未知的和普遍报道的微生物来源的硫酸盐代谢物。我们的发现表明,酶样品预处理与最新的代谢组学分析相结合代表了一种新的有效策略,可用于发现人类样品中未知的微生物来源的代谢产物。
    DOI:
    10.1039/c8sc01502c
  • 作为产物:
    描述:
    KO-对甲苯基 在 potassium pyrosulfate 作用下, 生成 (4-甲基苯基)硫酸盐
    参考文献:
    名称:
    Baumann, Chemische Berichte, 1876, vol. 9, p. 1716
    摘要:
    DOI:
  • 作为试剂:
    参考文献:
    名称:
    [DE] POLYMERDISPERSIONEN ODER -LÖSUNGEN MIT 3,4 DIHYDROXYPHENYLGRUPPEN
    [EN] POLYMER DISPERSIONS OR SOLUTIONS COMPRISING 3,4 DIHYDROXYPHENYL GROUPS
    [FR] DISPERSIONS OU SOLUTIONS POLYMERES COMPORTANT DES GROUPES 3,4-DIHYDROXYPHENYLE
    摘要:
    公开号:
    WO2005070866A3
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文献信息

  • Cyclopentanone derivatives, method of synthesis and uses thereof
    申请人:Neuropharma S.A.
    公开号:EP1939192A1
    公开(公告)日:2008-07-02
    The present invention relates to cyclopentanone derivatives of formula (I), their method of synthesis and uses thereof. Concretely, the compounds disclosed have proved to be inhibitors of glycogen synthase kinase 3β, GSK-3 β, which is known to be involved in different disease and conditions, such as Alzheimer's disease or non-insulin dependent diabetes mellitus. The present invention also relates to pharmaceutical compositions comprising the same. Further, the present invention is directed to the use of the compounds in the manufacture of a medicament for the treatment and/or prevention of a GSK-3 mediated disease or condition.
    本发明涉及公式(I)的环戊酮衍生物,其合成方法及用途。具体来说,所披露的化合物已被证明是糖原合成酶激酶3β(GSK-3β)的抑制剂,GSK-3β已知参与不同疾病和病况,如阿尔茨海默病或非胰岛素依赖型糖尿病。本发明还涉及包含这些化合物的药物组合物。此外,本发明旨在将这些化合物用于制造治疗和/或预防GSK-3介导的疾病或病况的药物。
  • N-(2-SUBSTITUTED PHENYL)-N-METHOXYCARBAMATES AND THEIR PREPARATION AND USE THEREOF
    申请人:Yang Chunhe
    公开号:US20090048309A1
    公开(公告)日:2009-02-19
    The present invention belongs to the field of agricultural fungicide and in particular disclosed N-(2-substituted phenyl)-N-methoxycarbamates and their preparation as well as use. Compounds according to the present invention are shown as the general formula I. Compounds according to the present invention have very good fungicidal activities and can be used for the control of plant fungicidal diseases, such as wheat powdery mildew, melon powdery mildew, apple powdery mildew, grape powdery mildew, strawberry powdery mildew, wheat rust, soybean rust, wheat Pythium root rot, cucumber Alternaria blight, rice “bakanae” disease, rice sheath blight, cucumber Fusarium wilt, cucumber anthracnose, rice blast, rice false smut, corn southern leaf blight.
    本发明属于农用杀菌剂领域,具体公开了N-(2-取代苯基)-N-甲氧基甲酸酯及其制备和用途。根据本发明的化合物显示为通式I。 根据本发明的化合物具有非常好的杀菌活性,可用于控制植物真菌病害,如小麦白粉病、甜瓜白粉病、苹果白粉病、葡萄白粉病、草莓白粉病、小麦锈病、大豆锈病、小麦疫霉根腐病、黄瓜交链孢病、水稻“白菌病”、水稻叶鞘枯病、黄瓜枯萎病、黄瓜炭疽病、水稻稻瘟病、水稻假烟瘿病、玉米南部叶枯病。
  • Inhibitors of cancer cell, T-cell and keratinocyte proliferation
    申请人:Leban Johann
    公开号:US20070037753A1
    公开(公告)日:2007-02-15
    The invention relates to compounds of the general formula (I) and salts and physiologically functional derivatives thereof, wherein Y is —NR a R b , —NR c C═ONR a R b, —NR c C═SNR a R b , —NR c C═NR d N a R b , heterocycle, —C═ONR a R b , heterocycle, or aryl; n is 0 to 8; m is 0, or 1; r is 0 to 3; t is 0 to 3; X is O or N; Z is CH 2 , C═O, C═S or a single bond; Z 1 is CO—R 2 , CS—R 2 , (CH 2 ) t —R 2 or the side-chain of a naturally occuring amino acid;, Z 2 is CO—R 2 , CS—R 2 or (CH 2 ) t —R 3 or the side-chain of a naturally occuring amino acid; Z 3 is CO—R 2 , CS—R 2 or (CH 2 ) t —R 4 or the side-chain of a naturally occuring amino acid; Z 4 is H, alkyl, alkoxy, or cycloalkyl; R 1 , R 2 , R 3 , and R 4 are independently from each other H, OH, SH, NH 2 , CN, NO 2 , alkyl, cycloalkyl, heterocycloalkyl, haloalkyl, alkylthio, haloalkyloxy, hydroxyalkyl, hydroxyalkylamino, alkylamino, alkylaryl, alkylsulfinyl, alkylsulfonyl, alkylthioalkyl, alkylsulfinylalkyl, alkylsulfonylalkyl, alkoxyalkyl, alkoxy, aryloxy, heteroaryl, aryl, or halogen.
    该发明涉及一般式(I)化合物及其盐和生理功能衍生物, 其中 Y为—NR a R b ,—NR c C═ONR a R b, —NR c C═SNR a R b ,—NR c C═NR d N a R b ,杂环,—C═ONR a R b ,杂环或芳基;n为0至8;m为0或1;r为0至3;t为0至3;X为O或N; Z为CH 2 ,C═O,C═S或单键; Z 1 为CO—R 2 ,CS—R 2 ,(CH 2 ) t —R 2 或天然氨基酸的侧链;, Z 2 为CO—R 2 ,CS—R 2 或(CH 2 ) t —R 3 或天然氨基酸的侧链; Z 3 为CO—R 2 ,CS—R 2 或(CH 2 ) t —R 4 或天然氨基酸的侧链; Z 4 为H,烷基,烷氧基或环烷基; R 1 ,R 2 ,R 3 和R 4 彼此独立地为H,OH,SH,NH 2 ,CN,NO 2 ,烷基,环烷基,杂环烷基,卤代烷基,烷硫基,卤代烷氧基,羟基烷基,羟基氨基,烷基氨基,烷基芳基,烷基亚砜基,烷基砜基,烷硫基烷基,烷基亚砜基烷基,烷基砜基烷基,烷氧基烷基,烷氧基,芳氧基,杂芳基,芳基或卤素。
  • Benzazole analogues and uses thereof
    申请人:Herz Thomas
    公开号:US20060142570A1
    公开(公告)日:2006-06-29
    The present invention relates to compounds of the general formulas (I), (Ia) and (II) and salts and physiologically functional derivatives thereof, wherein the substituents —Y are attached to the 5- or 6-position of the benzazole.
    本发明涉及通式(I)、(Ia)和(II)的化合物,以及其盐和生理功能衍生物, 其中取代基—Y连接到苯唑的5-或6-位。
  • 2,5- and 2,6-disubstituted benzazole derivatives useful as protein kinase inhibitors
    申请人:4SC AG
    公开号:EP1674467A1
    公开(公告)日:2006-06-28
    The present invention relates to compounds of the general formula (I) and salts and physiologically functional derivatives thereof, wherein the substituent is attached to the 5- or 6- position of the benzazole; Xindependently represents S, O, SO, SO2; Yindependently represents S, O, NR2, SO, SO2; Aindependently represents ←CO-, ←CS-, ←SO-, ←SO2-, ←CO2-, ←CONR8-, ←NR8CO-, ←NR8CONR9-, ←NR8COO-, ←NR8NR9CO-, ←NR8OCO-, ←ONR8CO-, ←NR8SO2-, where ← indicates the point of attachment to R3; and wherein R1 to R19 in formula (I) represent independently of each other a variety of different substituents comprising alkyl, aryl, aralkyl, alkylaryl, heteroaryl groups and monofunctional moieties. These compounds are useful as protein kinase inhibitors in the treatment of i.a. cancer.
    本发明涉及通式(I)的化合物及其盐和生理功能衍生物, 其中 取代基 连接到苯唑的5-或6-位置; X独立表示S、O、SO、SO2; Y独立表示S、O、NR2、SO、SO2; A独立表示←CO-、←CS-、←SO-、←SO2-、←CO2-、←CONR8-、←NR8CO-、←NR8CONR9-、←NR8COO-、←NR8NR9CO-、←NR8OCO-、←ONR8CO-、←NR8SO2-,其中←表示连接到R3的点; 在通式(I)中,R1至R19分别独立表示各种不同的取代基,包括烷基、芳基、芳基烷基、烷基芳基、杂环芳基和单功能基团。 这些化合物在治疗癌症等疾病中作为蛋白激酶抑制剂是有用的。
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