Sodium Dichloroacetate - Moligand™, ≥99%(T) , CAS No.2156-56-1

CAS: 2156-56-1 Cat. No.: S161233 Molecular Weight: 150.92 Beilstein Registry Number: 2(2)194 EC Number: 218-461-3 PubChem CID: 517326

GRADE & PURITY Moligand™, ≥99%(T)

Synonyms

Sodium dichloroacetate [USAN] | Bichloroacetic Acid | Dichloroacetate Sodium | Ceresine | sodium 2,2-dichloroacetate | CPC-211 | Dichloroacetic acid sodium salt | Sodium dichloroacetate | DCA | Dca sodium | DICHLORO-ACETIC ACID-SODIUM SALT

Storage

Room temperature,Argon charged

Shipped In

Normal

Overview

Sodium dichloroacetate is a mitochondrial pyruvate dehydrogenase kinase (PDK) inhibitor that exhibits potent anti-leukemic activity.

Sodium dichloroacetate can be used as an organic salt precursor for synthesizing microporous carbon that is useful in developing carbon-based adsorbents.

Specifications

Synonyms

Sodium dichloroacetate [USAN] | Bichloroacetic Acid | Dichloroacetate Sodium | Ceresine | sodium 2, 2-dichloroacetate | CPC-211 | Dichloroacetic acid sodium salt | Sodium dichloroacetate | DCA | Dca sodium | DICHLORO-ACETIC ACID-SODIUM SALT

Specifications & Purity

Moligand™, ≥99%(T)

Biochemical and Physiological Mechanisms

Inhibitor of mitochondrial pyruvate dehydrogenase kinase (PDK). Shifts pyruvate metabolism from glycolysis and lactate production to glucose oxidation in the mitochondria. Induces mitochondrial-dependent apoptosis and reverses the inhibition/downregulatio

Storage

Room temperature, Argon charged

Shipped In

Normal

Grade

Moligand™

Purity

≥99%(T)

Names and Identifiers

• Pubchem Sid: 504758998
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504758998
• Canonical Smiles: C(C(=O)[O-])(Cl)Cl.[Na+]
• IUPAC Name: sodium;2,2-dichloroacetate
• InChIKey: LUPNKHXLFSSUGS-UHFFFAOYSA-M
• INCHI: 1S/C2H2Cl2O2.Na/c3-1(4)2(5)6;/h1H,(H,5,6);/q;+1/p-1
• Isomeric SMILES: C(C(=O)[O-])(Cl)Cl.[Na+]
• WGK Germany: 2
• RTECS: AG9275000
• PubChem CID: 517326
• Molecular Weight: 150.92
• Beilstein: 2(2)194
• Reaxy-Rn: 3916178

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Alpha-halocarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Alpha-halocarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Alpha-halocarboxylic acids
• Alternative Parents: Carboxylic acid salts Organic metal halides Monocarboxylic acids and derivatives Carboxylic acids Organochlorides Organic sodium salts Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl chlorides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Alpha-halocarboxylic acid - Carboxylic acid salt - Organic metal halide - Carboxylic acid - Organic alkali metal salt - Monocarboxylic acid or derivatives - Alkyl chloride - Organic salt - Organooxygen compound - Organochloride - Organohalogen compound - Organic sodium salt - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic oxygen compound - Alkyl halide - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha-halocarboxylic acids. These are carboxylic acids containing a halogen atom bonded to the alpha carbon atom.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

ROCK2 Tclin Rho-associated protein kinase 2 (6206 Activities)

Discover Target: ROCK2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

PDK1 Tchem Pyruvate dehydrogenase kinase isoform 1 (2021 Activities)

Discover Target: PDK1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Homo sapiens (32628 Activities)

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A-375 (9258 Activities)

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BGC-823 (3035 Activities)

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MCF7 (126967 Activities)

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NCI-H1975 (4994 Activities)

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PC-3 (62116 Activities)

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SH-SY5Y (11521 Activities)

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A549 (127892 Activities)

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Bel-7402 (4577 Activities)

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HCT-116 (91556 Activities)

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NCI-H460 (60772 Activities)

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KB (17409 Activities)

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POLK Tbio DNA polymerase kappa (8653 Activities)

Discover Target: POLK

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NCI-H1650 (1118 Activities)

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CISD1 Tchem CDGSH iron-sulfur domain-containing protein 1 (222 Activities)

Discover Target: CISD1

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CCD-841CoN (99 Activities)

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Associated Targets(non-human)

Rattus norvegicus (775804 Activities)

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4T1 (1737 Activities)

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Pdk1 Pyruvate dehydrogenase kinase (250 Activities)

Discover Target: Pdk1

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Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solvent:water, Max Conc. mg/mL: 15.09, Max Conc. mM: 100; Solvent:DMSO, Max Conc. mg/mL: 15.09, Max Conc. mM: 100
• Sensitivity: Moisture sensitive.
• Melt Point(°C): 198 °C
• Molecular Weight: 150.920 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 149.925 Da
• Monoisotopic Mass: 149.925 Da
• Topological Polar Surface Area: 40.100 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 64.700
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

XLogP3

References

1. 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]

2. 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]

3. Shiyuan Xiao, Yue Li, Jun Wang, Mengran Wang, Bing Bu, Wenmin Jiang.  (2025)  Lactylated histone H4K8 regulation of MFN2/Wnt signaling integrates glycolytic metabolism and Müller cell activation in the pathogenesis of glaucoma.  NEUROBIOLOGY OF DISEASE,      [PMID:41197676] [10.1016/j.nbd.2025.107178]

4. Xinyu Zhang, Yujie Liu, Ziling Yuan, Haomin Chen, Danyang Ma, Bingzhi Li, Ruihua Liu, Chao Yang.  (2025)  Metabolic engineering of Pseudomonas putida for mineralization of 1,2-dichloroethane and 2,4-dichlorophenoxyacetic acid and its application in wastewater bioremediation.  Journal of Environmental Chemical Engineering,  14  (1): (120844).  [PMID:] [10.1016/j.jece.2025.120844]

5. Ye Tian, Mengxing Yu, Lei Wang, Xiaohan Zhu, Jiahui Wei, Ningbo Yang, Fengli Yu, Bing Yuan.  (2026)  Highly dispersed copper on lignin-based nitrogen-doped mesoporous carbon for selective hydrodeoxygenation of vanillin.  Journal of Environmental Chemical Engineering,  14  (3): (122304).  [PMID:] [10.1016/j.jece.2026.122304]