计算溶液所需的质量、体积或浓度。
| 活性类型 | Relation | Activity value | Units | Action Type | 期刊 | PubMed Id | doi | Assay Aladdin ID |
|---|
为什么选择此级别
提供 ≥99% 纯度，适用于对基线干扰要求严格的色谱和分析工作流程。
储存与运输
2-8°C储存,充氩。低温运输,DG运输 。请查阅批次 COA 获取详细规格。
质量文档
SDS、COA、产品数据表及规格说明书均可下载。可通过批号查询获取批次 COA。
文献证明
在色谱分析、有机合成和交叉偶联反应领域已被 35 篇同行评审文献引用。
概述
应用：
二氯乙酸盐由于其对丙酮酸脱氢酶激酶的抑制作用而被用作药物。它也被用来阻止乳酸的产生以治疗乳酸酸中毒。对儿童来说，治疗乳酸酸中毒是临床上必不可少的。
Dichloroacetic acid is a simple halogenated acetic acid compound with two chlorides at the α-position. Dichloroacetic acid has been demonstrated to inhibit mitochondrial PDK (pyruvate dehydrogenase kinase) and to shift cellular metabolism from glycolysis to glucose oxidation, and these activities have been correlated to interruption of apoptosis resistance in certain cancer cell lines.
A mitochondrial PDK (pyruvate dehydrogenase kinase) inhibitor.Dichloroacetic acid (DCA) can be used as:
· A reactant in the synthesis of chloroketones by reacting with esters in the presence of LiHMDS via Claisen-type homologation reaction.
· A structure-directing agent, solvent, or plastdopant for the preparation of different morphologies of polyaniline (PANI). Self-assembling nanostructured PANI may be formed due to the presence of strong hydrogen bonding between DCA and aniline/polyaniline.
Dichloroacetic acid salts are used as drugs due to its inhibition of the enzyme pyruvate dehydrogenase kinase. It is also employed to stem the production of lactic acid to treat lactic acidosis. It is clinically essential in children to treat lactic acidosis.
规格
别名
二氯醋酸
英文别名
TF4 | DCA | Dichlorethanoic acid | DTXSID2020428 | NCGC00091444-03 | Dichloressigsaeure | EN300-20014 | NSC2654 | NSC-2654 | Tox21_111133 | 2,2-Dichloroacetic acid | 2,2-dichloro-acetic acid | AKOS005720869 | AS-14228 | BRN 1098596 | CCRIS 4016 | DICHLORO
规格或纯度
≥99%
英文名称
Dichloroacetic acid (DCA)
储存条件
2-8°C储存,充氩
运输条件
低温运输,DG运输
纯度
≥99%
名称和识别符
PubChem SID
EC号
201-207-0
分子类型
小分子
IUPAC Name
2,2-dichloroacetic acid
INCHI
1S/C2H2Cl2O2/c3-1(4)2(5)6/h1H,(H,5,6)
InChi Key
JXTHNDFMNIQAHM-UHFFFAOYSA-N
Smiles
C(C(=O)O)(Cl)Cl
Isomeric SMILES
C(C(=O)O)(Cl)Cl
UN Number
Packing Group
II
分子量
128.94
Beilstein号
2202
Reaxy-Rn
1098596
Reaxys-RN link address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1098596&ln=
技术文档
高级数据
系统学分类
分类树（Taxonomy Tree）
-
界（kingdom)
有机化合物
-
超类（Superclass)
有机酸及其衍生物
-
类（Class)
羧酸及其衍生物
- 亚类（Subclass） α-卤代羧酸及其衍生物
-
类（Class)
羧酸及其衍生物
-
超类（Superclass)
有机酸及其衍生物
| 界（kingdom) | 有机化合物 |
|---|---|
| 超类（Superclass) | 有机酸及其衍生物 |
| 类（Class) | 羧酸及其衍生物 |
| 亚类（Subclass） | α-卤代羧酸及其衍生物 |
| 中间层级节点（Intermediate Tree Nodes） | 暂无 |
| 直接上位类(Direct Parent) | α-卤代羧酸 |
| 其他上位类（Alternative Parents） | 一元羧酸及其衍生物 羧酸 有机氯化物 有机氧化物 碳氢化合物衍生物 羰基化合物 烷基氯 |
| 分子骨架（Molecular Framework) | 脂肪族无环化合物 |
| 取代基（Substituents） | 脂肪族非环化合物 - 氟化烷基 - 烷基溴化物 - α-卤代羧酸 - 羰基 - 羧酰胺基 - 烃衍生物 - 单羧酸或其衍生物 - 有机氧化物 - 有机氧化合物 - 有机氯化物 - 有机卤化物 - 有机氧化合物 |
| 描述（Description） | 该化合物属于α-卤代羧酸类有机化合物。这类羧酸的α碳原子上直接连接有卤素原子。 |
| 外部描述符（External Descriptors） | Halogenated fatty acids |
三维结构
交互式化学结构模型
关联靶点（人）
NR3C1
Tclin
Glucocorticoid receptor
(14987 活性数据)
THRB
Tclin
Thyroid hormone receptor beta-1
(7926 活性数据)
GSTZ1
Tbio
Glutathione S-transferase zeta 1
(4 活性数据)
PDK2
Tchem
Pyruvate dehydrogenase kinase isoform 2
(894 活性数据)
PDK1
Tchem
Pyruvate dehydrogenase kinase isoform 1
(2021 活性数据)
PDK3
Tchem
Pyruvate dehydrogenase kinase isoform 3
(60 活性数据)
PDK4
Tchem
Pyruvate dehydrogenase kinase isoform 4
(177 活性数据)
A-375
(9258 活性数据)
DU-145
(51482 活性数据)
MCF7
(126967 活性数据)
MG-63
(795 活性数据)
NCI-H1975
(4994 活性数据)
A549
(127892 活性数据)
NCI-H1299
(3248 活性数据)
HCT-116
(91556 活性数据)
HepG2
(196354 活性数据)
HeLa
(62764 活性数据)
MDA-MB-231
(73002 活性数据)
NCI-H1650
(1118 活性数据)
LMNA
Tbio
Prelamin-A/C
(36751 活性数据)
JVM-2
(152 活性数据)
HEK-293T
(167025 活性数据)
BEAS-2B
(690 活性数据)
L02
(4864 活性数据)
关联靶点（其它种属）
Hdac6
Histone deacetylase 6 (222 活性数据)
Pseudomonas aeruginosa (123386 活性数据)
Klebsiella pneumoniae (43867 活性数据)
Salmonella typhimurium (15756 活性数据)
Staphylococcus aureus (210822 活性数据)
Acinetobacter baumannii (41033 活性数据)
Escherichia coli (133304 活性数据)
Cryptococcus neoformans (21258 活性数据)
Candida albicans (78123 活性数据)
Mus musculus (284745 活性数据)
lef
Anthrax lethal factor (7585 活性数据)
rep
Replicase polyprotein 1ab (378 活性数据)
Pdk1
Pyruvate dehydrogenase kinase (250 活性数据)
SARS-CoV-2 (38078 活性数据)
作用机制
| 作用机制 | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | 参考文献 |
|---|
化学和物理性质
溶解性
Solubility in water: soluble; Solubility in other solvents: miscible with alcohol, ether and ethanol soluble in acetone
密度
1.563
敏感性
对湿度敏感
凝固点
13 °C
折光率
1.4659
闪点(℃)
>112℃
沸点
193-194°C
熔点
9.7°C
分子量
128.940 g/mol
XLogP3
0.900
氢键供体数Hydrogen Bond Donor Count
1
氢键受体数Hydrogen Bond Acceptor Count
2
可旋转键计数Rotatable Bond Count
1
精确质量Exact Mass
127.943 Da
单同位素质量Monoisotopic Mass
127.943 Da
拓扑极表面积Topological Polar Surface Area
37.300 Ų
重原子数Heavy Atom Count
6
形式电荷Formal Charge
0
复杂度Complexity
60.600
同位素原子数Isotope Atom Count
0
定义的原子立体中心计数Defined Atom Stereocenter Count
0
未定义的原子立体中心计数Undefined Atom Stereocenter Count
0
定义的键立体中心计数Defined Bond Stereocenter Count
0
未定义的键立体中心计数Undefined Bond Stereocenter Count
0
所有立体化学键的总数The total count of all stereochemical bonds
0
共价键合单元计数Covalently-Bonded Unit Count
1
安全和危险性（GHS）
一般危化品
一般危化品
信号词
危险
危险声明
H290: 可能腐蚀金属
H303: 要是吞了可能有害
H311: 皮肤接触有毒
H314: 造成严重的皮肤灼伤和眼睛损伤
H351: 怀疑引起遗传缺陷
H360: 可能损害生育力或未出生的孩子
H362: 可能对母乳喂养的孩子造成伤害
H373: 通过长时间或反复暴露对器官造成损害
H400: 对水生生物有剧毒
预防措施声明
P201: 使用前获取特殊说明
P202: 在阅读并理解所有安全预防措施之前，不要进行操作。
P234: 仅保存在原始容器中
P260: 不要吸入灰尘/烟雾/气体/雾/蒸汽/喷雾。
P263: 避免在怀孕期间/哺乳期间接触。
P264: 处理后要彻底洗手。
P270: 使用本产品时，请勿进食、饮水或吸烟。
P271: 仅在室外或通风良好的地方使用。
P281: 根据需要使用个人防护设备。
P284: 如果通风不良，请佩戴呼吸防护装置。
P310: 立即致电解毒中心或医生。
P363: 再次使用之前，请清洗受污染的衣物。
P303+P361+P353: 如皮肤（或头发）沾染：立即脱掉所有沾染的衣服。用水清洗皮肤/淋浴。
P304+P340: 如误吸入：将人转移到空气新鲜处，保持呼吸舒适体位。
P305+P351+P338: 如进入眼睛：用水小心冲洗几分钟。如戴隐形眼镜并可方便地取出，取出隐形眼镜。继续冲洗。
P405: 密闭存放
P406: 存放在带有耐腐蚀内衬的耐腐蚀/ ...容器中。
P501: 将内容物/容器处理到。。。
WGK Germany
2
RTECS
AG6125000
Class
8
Merck Index
3050
个人防护装备
Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
质检证书（CoA,COO,BSE/TSE 和分析图谱)
C of A & Other Certificates(BSE/TSE, COO):
输入批号以搜索分析图谱:
通过匹配包装上的批号来查找并下载产品的 COA，每批产品都进行了严格的验证，您可放心使用！
| 批号(Lot Number) | 证书类型 | 货号 |
|---|---|---|
 J2524724 |
分析证书 | D305467 |
| J2524374 |
分析证书 | D305467 |
| G2521353 |
分析证书 | D305467 |
| G2521351 |
分析证书 | D305467 |
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分析证书 | D305467 |
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分析证书 | D305467 |
| L2404626 |
分析证书 | D305467 |
| D2412524 |
分析证书 | D305467 |
| D2412523 |
分析证书 | D305467 |
| I2306406 |
分析证书 | D305467 |
| I2306423 |
分析证书 | D305467 |
| G2315686 |
分析证书 | D305467 |
| G2315682 |
分析证书 | D305467 |
| G2315684 |
分析证书 | D305467 |
| E2330914 |
分析证书 | D305467 |
| E2330910 |
分析证书 | D305467 |
| D2311620 |
分析证书 | D305467 |
| D2311598 |
分析证书 | D305467 |
| H2216302 |
分析证书 | D305467 |
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技术文档和文章
此产品的引用文献
引用文献
| 1. Xin He, Hong-Xu Zhou, Xian Fu, Kai-Di Ni, Ai-Zhi Lin, Ling-Tong Zhang, Hou-Hua Yin, Qing Jiang, Xue Zhou, Yi-Wen Meng, Jun-Yan Liu. (2023) Metabolomics study reveals increased deoxycholic acid contributes to deoxynivalenol-mediated intestinal barrier injury. LIFE SCIENCES, [PMID:38016577] [10.1016/j.lfs.2023.122302] |
| 2. Chunge Wu, Yicui Wang, Xuewen Cai, Yao Wu, Erdeng Du, Lu Zheng, Mingguo Peng. (2023) Investigating haloacetic acids - human serum albumin interactions: A comprehensive approach using multi-spectroscopy, DFT calculations, and molecular docking. JOURNAL OF MOLECULAR STRUCTURE, [10.1016/j.molstruc.2023.137143] |
| 3. Fengming Zhao, Lili Zhao, Xinhang Wang, Huadong Hu, Yinghong Zhu, Youqun Chu, Wanli Chen. (2023) A Flexible Self-Supported Silver Wire with Nanoporous Skeleton for Electrochemical Sensing of Trichloroacetic Acid. JOURNAL OF THE ELECTROCHEMICAL SOCIETY, 170 (10): (106501). [10.1149/1945-7111/acfa25] |
| 4. Jiaben Zhong, Hangyan Zhang, Yina Cai, Xiuping Chen, Zhiyuan Fang, Dun Deng. (2023) Rapid and visual detection of dichloroacetonitrile in water. ANALYST, 148 (21): (5390-5394). [PMID:37750310] [10.1039/D3AN01282D] |
| 5. Junyan Wei, Shengnan Zhang, Ruixue Guo, Ahmed A. Allam, Jamaan S. Ajarem, Naif G. Altoom, Afzal Ahmed Dar, Ruijuan Qu, Zongli Huo, Feng Zhu. (2023) Transformation behavior of the ultraviolet absorbent 2-(2H-benzotriazol-2-yl)-4,6-di-tert-pentylphenol (UV328) in polyethylene plastic under chlorination. Journal of Environmental Chemical Engineering, [10.1016/j.jece.2023.110759] |
| 6. Tianyu Zeng, Shuai Wu, Qizhi Liang, Hai Shi, Jue Gong, Ningjun Duan, Wei Li, Genxi Li, Yongmei Yin. (2023) A colorimetric biosensor to track Trop-2 status of tumor cells for diagnosis of breast cancer. SENSORS AND ACTUATORS B-CHEMICAL, [10.1016/j.snb.2023.134020] |
| 7. Xiaoyan Ma, Sinong Huang, Yuhong Jin, Hang Jiang, Liangjie Tang, Yifei Wu, Yongjiong Ni, Shijun Zhu, Xueyan Li, Andrea M. Dietrich. (2023) Electrocatalytic dechlorination of aqueous trichloroacetic acid by Vitamin B12 modified iron electrode. Journal of Environmental Chemical Engineering, [10.1016/j.jece.2023.109944] |
| 8. Liying Zhang, Xiaodan Ma, Qian Li, Hanlin Cui, Ke Shi, Hao Wang, Yanqing Zhang, Shuhong Gao, Zhiling Li, Ai-Jie Wang, Bin Liang. (2023) Complementary Biotransformation of Antimicrobial Triclocarban Obviously Mitigates Nitrous Oxide Emission toward Sustainable Microbial Denitrification. ENVIRONMENTAL SCIENCE & TECHNOLOGY, [PMID:37053517] [10.1021/acs.est.2c08732] |
| 9. Kaiyue Huo, Siqi Wang, Wanwan Zhao, Hongfu Guo, Weini Xiong, Ruihua Liu, Chao Yang. (2023) Creating an efficient 1,2-dichloroethane-mineralizing bacterium by a combination of pathway engineering and promoter engineering. SCIENCE OF THE TOTAL ENVIRONMENT, [PMID:37001652] [10.1016/j.scitotenv.2023.163140] |
| 10. Yao-Shen Guo, Cheng Chen, Chun-Er Lin, Li-Ping Zhu, Hong-Xing Liu. (2023) High-performance quaternized hollow fiber membrane with sponge pore structure for fast adsorbing dichloroacetic acid from water by flow-through adsorption. JOURNAL OF APPLIED POLYMER SCIENCE, 140 (12): (e53638). [10.1002/app.53638] |
| 11. Zhen Pang, Peifeng Zhang, Xinyi Chen, Feilong Dong, Jing Deng, Cong Li, Junping Liu, Xiaoyan Ma, Andrea M. Dietrich. (2022) Occurrence and modeling of disinfection byproducts in distributed water of a megacity in China: Implications for human health. SCIENCE OF THE TOTAL ENVIRONMENT, [PMID:35926603] [10.1016/j.scitotenv.2022.157674] |
| 12. Youqun Chu, Xinhang Wang, Lingqiao Wang, Zhaoyang Chen, Yinghong Zhu, Fengming Zhao. (2022) Electroanalytical sensing of trichloroacetic acid based on activated self-supported porous silver wire prepared by voltammetric etching with trichloroacetic acid as etchant. JOURNAL OF ELECTROANALYTICAL CHEMISTRY, [10.1016/j.jelechem.2022.116601] |
| 13. Feilong Dong, Zhen Pang, Jianquan Yu, Jing Deng, Xueyan Li, Xiaoyan Ma, Andrea M. Dietrich, Yang Deng. (2021) Spatio-temporal variability of halogenated disinfection by-products in a large-scale two-source water distribution system with enhanced chlorination. JOURNAL OF HAZARDOUS MATERIALS, [PMID:34523488] [10.1016/j.jhazmat.2021.127113] |
| 14. Rongxiu Tu, Yujun Wang, Jinyun Peng, Chuantao Hou, Zonghua Wang. (2021) Integration of Multiple Redox Centers into Porous Coordination Networks for Ratiometric Sensing of Dissolved Oxygen. ACS Applied Materials & Interfaces, [PMID:34403589] [10.1021/acsami.1c13601] |
| 15. Wenjuan Zhu, Pingning Jin, Meng Cheng, Hongrui Yang, Mengmeng Du, Tiemei Li, Guifen Zhu, Jing Fan. (2021) Novel recyclable acidic hydrophobic deep eutectic solvents for highly efficient extraction of calcium dobesilate in water and urine samples. TALANTA, [PMID:34215026] [10.1016/j.talanta.2021.122523] |
| 16. Xiaofen Zhang, Ziyao Yang, Ziyu Shi, Zijia Zhu, Cai Li, Zhicheng Du, Yiding Zhang, Zipeng Wang, Zhenrui Jiao, Xin Tian, Ji Zhang, Wenlong Zhai, Quancheng Kan. (2020) Analysis of bile acid profile in plasma to differentiate cholangiocarcinoma from benign biliary diseases and healthy controls. JOURNAL OF STEROID BIOCHEMISTRY AND MOLECULAR BIOLOGY, [PMID:33130021] [10.1016/j.jsbmb.2020.105775] |
| 17. Gao Jie, Yuan Guanyin, Xu Zhan, Lan Luyao, Xin Wenkuan. (2020) Chenodeoxycholic and deoxycholic acids induced positive inotropic and negative chronotropic effects on rat heart. NAUNYN-SCHMIEDEBERGS ARCHIVES OF PHARMACOLOGY, 394 (4): (765-773). [PMID:32808070] [10.1007/s00210-020-01962-7] |
| 18. Ziheng Bai, Qi Liu, Hongsen Zhang, Jingyuan Liu, Jing Yu, Jun Wang. (2019) High efficiency biosorption of Uranium (VI) ions from solution by using hemp fibers functionalized with imidazole-4,5-dicarboxylic. JOURNAL OF MOLECULAR LIQUIDS, [10.1016/j.molliq.2019.111739] |
| 19. Gui-xin Zhang, Chen Zhan, Kai Wang, Jian Han, Dong Shang, Hai-long Chen. (2019) Qingyi Decoction amerliorates acute biliary pancreatitis by targeting Gpbar1/NF-kb pathway. Frontiers in Bioscience-Landmark, 24 (5): (833-848). [PMID:30844716] [10.2741/4754] |
| 20. Haoliang Cheng, Min Wang, Yaru Li, Guanyu Zhao, Zhong-Sheng Wang. (2019) An imidazolium iodide salt as a bifunctional co-adsorbent for quasi-solid-state dye-sensitized solar cells: improvements of electron lifetime and charge collection efficiency. Journal of Materials Chemistry A, 7 (6): (2702-2708). [10.1039/C8TA11333E] |
| 21. Yiqun Gan, Shengcun Ma, Xiaoqi Guo, Baiyang Chen, David Jassby. (2018) Photolysis of chloral hydrate in water with 254 nm ultraviolet: Kinetics, influencing factors, mechanisms, and products. CHEMOSPHERE, [PMID:30469001] [10.1016/j.chemosphere.2018.11.065] |
| 22. Ziyuan Huang, Liangfeng Huang, Yanjuan Huang, Yuanfeng He, Xiaoqi Sun, Xiang Fu, Xiaoyu Xu, Gaofei Wei, Dawei Chen, Chunshun Zhao. (2017) Phthalocyanine-based coordination polymer nanoparticles for enhanced photodynamic therapy. Nanoscale, 9 (41): (15883-15894). [PMID:28994841] [10.1039/C7NR05402E] |
| 23. Rui Wang, Yi Xie, Tao Xiang, Shudong Sun, Changsheng Zhao. (2017) Direct catechol conjugation of mussel-inspired biomacromolecule coatings to polymeric membranes with antifouling properties, anticoagulant activity and cytocompatibility. Journal of Materials Chemistry B, 5 (16): (3035-3046). [PMID:32263995] [10.1039/C6TB03329F] |
| 24. Ying Hua Xu, Hong Zhang, Cheng Pu Chu, Chun An Ma. (2011) Dechlorination of chloroacetic acids by electrocatalytic reduction using activated silver electrodes in aqueous solutions of different pH. JOURNAL OF ELECTROANALYTICAL CHEMISTRY, [10.1016/j.jelechem.2011.10.010] |
| 25. Yuwei Ye, Abudumijiti Abulizi, Yukun Zhang, Feng Lu, Yongpan An, Chaoqun Ren, Hang Zhang, Yiming Wang, Dongmei Lin, Dan Lu, Min Li, Baoxue Yang. (2025) Ganoderic Acid Ameliorates Ulcerative Colitis by Improving Intestinal Barrier Function via Gut Microbiota Modulation. INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 26 (6): (2466). [PMID:40141109] [10.3390/ijms26062466] |
| 26. Shengcun Ma, Xiaoqi Guo, Baiyang Chen. (2016) Toward better understanding of chloral hydrate stability in water: Kinetics, pathways, and influencing factors. CHEMOSPHERE, [PMID:27206269] [10.1016/j.chemosphere.2016.05.018] |
| 27. Yu-Jia Nong, Qian-Yuan Wu, Yuan-Chu Qin, Zi-Bo Jing, Er-Dong Wang, Qing Bai, Wen-Long Wang. (2025) Enhanced Photolysis of Sulfite by Far-UVC (222 nm) and Efficient Photoreductive Degradation and Dehalogenation of Halogenated Organic Pollutants. ENVIRONMENTAL SCIENCE & TECHNOLOGY, [PMID:40761014] [10.1021/acs.est.5c04240] |
| 28. Wei Wang, Qirui Wu, Hanzhi Wang, Mingxiang Qv, Dian Dai, Xiaoman He, Ivan P. Pozdnyakov, Li-Zhi Huang, Liandong Zhu. (2025) UV254 triggers chloroacetic acids degradation to generate degrading products for Chlorella sorokiniana growth: mechanism and performance evaluation. JOURNAL OF HAZARDOUS MATERIALS, [PMID:40834536] [10.1016/j.jhazmat.2025.139575] |
| 29. Xiaoqin Li, Yuqi Su, Ronghai Bai, Qibin Li. (2025) Effect of Chloride Ions on the Degradation of Phenol and the Formation of Chlorinated Byproducts in BDD and RuO2-IrO2/Ti Anode Systems. Journal of Environmental Chemical Engineering, [10.1016/j.jece.2025.119089] |
| 30. Liu Jun-Ling, Zhang Xiao-Pan, Peng Chen-Wei, Luo Hai-Yuan, Liu Ai-Lin. (2025) Effect of haloacetic acid water disinfection byproducts on intestinal barrier function in nematode Caenorhabditis elegans. ENVIRONMENTAL TOXICOLOGY AND CHEMISTRY, [PMID:40378183] [10.1093/etojnl/vgaf129] |
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