dichloroacetate - Moligand™ , CAS No.13425-80-4

CAS: 13425-80-4 Cat. No.: D609872 PubChem CID: 25975

GRADE & PURITY Moligand™

Synonyms

NCGC00241105-01 | Dichloracetate | 2,2-dichloroacetate | GTPL4518 | Ion Chromatography Standard: Dichloroacetate @ 500 microg/mL in H2O | ACETIC ACID, DICHLORO-, ION(1-) | A839686 | Q27077050 | STL483470 | BRN 3903873 | CHEBI:28240 | 2q8h | DTXSID40158610

Storage

Room temperature

Specifications

同義語

NCGC00241105-01 | Dichloracetate | 2,2-dichloroacetate | GTPL4518 | Ion Chromatography Standard: Dichloroacetate @ 500 microg/mL in H2O | ACETIC ACID, DICHLORO-, ION(1-) | A839686 | Q27077050 | STL483470 | BRN 3903873 | CHEBI:28240 | 2q8h | DTXSID40158610

仕様と純度

Moligand™

保管条件

Room temperature

等級

Moligand™

名前と識別子

• カノニカル・スマイル: ClC(C(=O)[O-])Cl
• IUPAC Name: 2,2-dichloroacetate
• InChIKey: JXTHNDFMNIQAHM-UHFFFAOYSA-M
• INCHI: 1S/C2H2Cl2O2/c3-1(4)2(5)6/h1H,(H,5,6)/p-1
• 異性体SMILES: C(C(=O)[O-])(Cl)Cl
• PubChem CID: 25975

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• 分類: Carboxylic acids and derivatives
• Subclass: Alpha-halocarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Alpha-halocarboxylic acids
• Alternative Parents: Monocarboxylic acids and derivatives Carboxylic acids Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl chlorides Organic anions
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Alpha-halocarboxylic acid - Monocarboxylic acid or derivatives - Carboxylic acid - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organochloride - Organohalogen compound - Carbonyl group - Alkyl halide - Alkyl chloride - Organic anion - Aliphatic acyclic compound
• 説明: 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: a small molecule

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

化学的性質と物理的性質

• 分子量: 127.930 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 126.935 Da
• Monoisotopic Mass: 126.935 Da
• Topological Polar Surface Area: 40.100 Ų
• Heavy Atom Count: 6
• Formal Charge: -1
• Complexity: 55.100
• 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: 1

参考文献

1. Yuan Luo, Wenhao Zhou, Ruixin Li, Samwel M. Limbu, Fang Qiao, Liqiao Chen, Meiling Zhang, Zhen-Yu Du.  (2022)  Inhibition of pyruvate dehydrogenase kinase improves carbohydrate utilization in Nile tilapia by regulating PDK2/4-PDHE1α axis and insulin sensitivity.  Animal Nutrition,      [PMID:36016966] [10.1016/j.aninu.2022.06.011]

2. 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]

3. Chen Wang, Qiliner Feng, Hongli Lu, Qiubei He, Peng Zhang, Junjie Tang, Zhuoyin Liu, Jie Liu, Baizhu Chen.  (2024)  Metabolic regulating enhanced immunological activating nanocomposites for tumor microenvironment normalization and immunotherapy.  Materials Today Nano,      [PMID:] [10.1016/j.mtnano.2024.100509]

4. 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]

5. Zengyu Zhang, Shanshan Huang, Yong Wang, Zhiwen Jiang, Zhuohang Liu, Chenran Wang, Rong Ji, Yiwen Yuan, Xueyu Mao, Kaicheng Yang, Huicong Niu, Yanqin Gao, Jing Zhao.  (2025)  Flipping the Switch: MeCP2-Mediated Lactylation Rewires Microglial Metabolism and Inflammation via the HK2/mTOR Axis in Poststroke Neuroinflammation.  Advanced Science,      [PMID:41429663] [10.1002/advs.202513400]

6. Zimeng Zhang, Zhiling Li, Xueqi Chen, Yunxia Zu, Shengfang Li, Bin Liang, Shih-Hsin Ho, Aijie Wang.  (2026)  Simultaneous Trichloroacetate Dechlorination Metabolism and Nitrogen Fixation in Nitrogen-Limited Aquifers.  ENVIRONMENTAL SCIENCE & TECHNOLOGY,      [PMID:41702865] [10.1021/acs.est.5c16767]

よくある質問

How should this product be stored?

Store at room temperature.

What is Moligand??

Moligand? is one of Aladdin Scientific's premium product lines, formulated for high-purity applications across multiple workflows. Compared to standard grades in the same workflow, Moligand? products typically offer tighter specifications, more rigorous QC, and stronger lot-to-lot consistency.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 13425-80-4. InChIKey JXTHNDFMNIQAHM-UHFFFAOYSA-M.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.