| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-22 05:59:08 UTC |
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| Update Date | 2016-11-09 01:15:58 UTC |
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| Accession Number | CHEM019285 |
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| Identification |
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| Common Name | Disodium 2-hydroxybutanedioate |
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| Class | Small Molecule |
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| Description | Not Available |
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| Contaminant Sources | - ToxCast & Tox21 Chemicals
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| Contaminant Type | Not Available |
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| Chemical Structure | |
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| Synonyms | | Value | Source |
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| Disodium DL-malate | Kegg | | Disodium DL-malic acid | Generator | | Disodium 2-hydroxybutanedioic acid | Generator | | Malic acid, calcium salt, (1:1), (S)-isomer | MeSH | | Malic acid, disodium salt | MeSH | | Malic acid, disodium salt, (S)-isomer | MeSH | | Malic acid, magnesium salt (2:1) | MeSH | | Malic acid, monopotassium salt, (+-)-isomer | MeSH | | Calcium (hydroxy-1-malate) hexahydrate | MeSH | | Malic acid | MeSH | | Malic acid, (R)-isomer | MeSH | | Malate | MeSH | | Malic acid, disodium salt, (R)-isomer | MeSH | | Malic acid, potassium salt, (R)-isomer | MeSH | | Malic acid, sodium salt, (+-)-isomer | MeSH | | Disodium malic acid | Generator |
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| Chemical Formula | C4H4Na2O5 |
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| Average Molecular Mass | 178.051 g/mol |
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| Monoisotopic Mass | 177.985 g/mol |
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| CAS Registry Number | 676-46-0 |
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| IUPAC Name | disodium 2-hydroxybutanedioate |
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| Traditional Name | disodium malate |
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| SMILES | [Na+].[Na+].OC(CC([O-])=O)C([O-])=O |
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| InChI Identifier | InChI=1S/C4H6O5.2Na/c5-2(4(8)9)1-3(6)7;;/h2,5H,1H2,(H,6,7)(H,8,9);;/q;2*+1/p-2 |
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| InChI Key | WPUMTJGUQUYPIV-UHFFFAOYSA-L |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as beta hydroxy acids and derivatives. Beta hydroxy acids and derivatives are compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom. |
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| Kingdom | Organic compounds |
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| Super Class | Organic acids and derivatives |
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| Class | Hydroxy acids and derivatives |
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| Sub Class | Beta hydroxy acids and derivatives |
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| Direct Parent | Beta hydroxy acids and derivatives |
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| Alternative Parents | |
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| Substituents | - Beta-hydroxy acid
- Short-chain hydroxy acid
- Dicarboxylic acid or derivatives
- Fatty acid
- Carboxylic acid salt
- Secondary alcohol
- Carboxylic acid derivative
- Carboxylic acid
- Organic alkali metal salt
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Alcohol
- Carbonyl group
- Organic oxygen compound
- Organic sodium salt
- Organic salt
- Aliphatic acyclic compound
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| Molecular Framework | Aliphatic acyclic compounds |
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| External Descriptors | Not Available |
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| Biological Properties |
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| Status | Detected and Not Quantified |
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| Origin | Not Available |
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| Cellular Locations | Not Available |
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| Biofluid Locations | Not Available |
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| Tissue Locations | Not Available |
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| Pathways | Not Available |
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| Applications | Not Available |
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| Biological Roles | Not Available |
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| Chemical Roles | Not Available |
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| Physical Properties |
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| State | Not Available |
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| Appearance | Not Available |
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| Experimental Properties | | Property | Value |
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| Melting Point | Not Available | | Boiling Point | Not Available | | Solubility | Not Available |
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| Predicted Properties | |
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| Spectra |
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| Spectra | | Spectrum Type | Description | Splash Key | View |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-002r-1900000000-724f4ede927cc76e1398 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0079-5900000000-dc1a685235da682bf86e | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-006x-9000000000-289d41998f69192986a9 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-0900000000-08e7f82fc7e2f2958246 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004i-0900000000-08e7f82fc7e2f2958246 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004i-0900000000-08e7f82fc7e2f2958246 | Spectrum |
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| Toxicity Profile |
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| Route of Exposure | Not Available |
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| Mechanism of Toxicity | Not Available |
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| Metabolism | Not Available |
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| Toxicity Values | Not Available |
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| Lethal Dose | Not Available |
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| Carcinogenicity (IARC Classification) | Not Available |
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| Uses/Sources | Not Available |
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| Minimum Risk Level | Not Available |
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| Health Effects | Not Available |
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| Symptoms | Not Available |
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| Treatment | Not Available |
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| Concentrations |
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| Not Available |
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| External Links |
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| DrugBank ID | Not Available |
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| HMDB ID | Not Available |
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| FooDB ID | Not Available |
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| Phenol Explorer ID | Not Available |
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| KNApSAcK ID | Not Available |
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| BiGG ID | Not Available |
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| BioCyc ID | Not Available |
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| METLIN ID | Not Available |
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| PDB ID | Not Available |
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| Wikipedia Link | Not Available |
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| Chemspider ID | Not Available |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | Not Available |
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| Kegg Compound ID | C20341 |
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| YMDB ID | Not Available |
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| ECMDB ID | Not Available |
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| References |
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| Synthesis Reference | Not Available |
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| MSDS | Not Available |
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| General References | Not Available |
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