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Sodium,2,2-dichloroacetate

CAT: 1266-JH656678Size: 1 EachDry Ice: NoHazardous: No
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CAS Number
2156-56-1

Chemical Information

Sodium Dichloroacetate

Sodium Dichloroacetate is the sodium salt of dichloroacetic acid with potential antineoplastic activity. Dichloroacetate ion inhibits pyruvate dehydrogenase kinase, resulting in the inhibition of glycolysis and a decrease in lactate production. This agent may stimulate apoptosis in cancer cells by restoring normal mitochondrial-induced apoptotic signaling.

CAS Number2156-56-1
PubChem CID517326
IUPAC Namesodium 2,2-dichloroacetate
Molecular FormulaC2HCl2NaO2
Molecular Weight150.92
Topological Polar Surface Area40.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Heavy Atom Count7
Formal Charge0
Complexity64
SMILES
C(C(=O)[O-])(Cl)Cl.[Na+]
InChI
InChI=1S/C2H2Cl2O2.Na/c3-1(4)2(5)6;/h1H,(H,5,6);/q;+1/p-1
InChIKey
LUPNKHXLFSSUGS-UHFFFAOYSA-M
Chemical Structure
2D Structure
2D structure of Sodium Dichloroacetate
CAS: 2156-56-1
CID: 517326
Formula: C2HCl2NaO2
MW: 150.92
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight150.92
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Exact Mass149.9251289
Monoisotopic Mass149.9251289
Topological Polar Surface Area40.1 Ų
Heavy Atom Count7
Formal Charge0
Complexity64.7
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
RG-D090336-01Sodium 2,2-Dichloroacetate
TRC-D431839-1MGSodium 2,2-Dichloroacetate-2-13C
FS63157-01Sodium dichloroacetate
MBS3608234-01Sodium Dichloroacetate
GTR19159872-01Sodium?Dichloroacetate
C13540-01DCA (Sodium dichloroacetate)
466267-01Sodium Dichloroacetate-13C2
bs-75572CSodium dichloroacetate [CDA]

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