SODIUM 3-MERCAPTO-OXOPROPIONATE
Relevant Data
Food Additives Approved in the United States
General Information
| Synonyms: | PYRUVIC ACID, 3-MERCAPTO-, SODIUM SALT, SODIUM MERCAPTOPYRUVATE |
| Chemical Names: | SODIUM 3-MERCAPTO-2-OXOPROPIONATE |
| CAS number: | 10255-67-1 |
| JECFA number: | 563 |
| FEMA number: | 3901 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 1999 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Report: | TRS 896-JECFA 53/32 |
| Tox Monograph: | FAS 44-JECFA 53/125 |
| Specification: | COMPENDIUM ADDENDUM 7/FNP 52 Add.7/122 |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 23673663 |
| IUPAC Name | sodium;2-oxo-3-sulfanylpropanoate |
| InChI | InChI=1S/C3H4O3S.Na/c4-2(1-7)3(5)6;/h7H,1H2,(H,5,6);/q;+1/p-1 |
| InChI Key | CODUSAVZTZYYDD-UHFFFAOYSA-M |
| Canonical SMILES | C(C(=O)C(=O)[O-])S.[Na+] |
| Molecular Formula | C3H3NaO3S |
| Wikipedia | sodium mercaptopyruvate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 142.104 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 2 |
| Complexity | 103.0 |
| CACTVS Substructure Key Fingerprint | A A A D c Q B A M C B A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A G g Q A A A A A C A S E w A C A C A A A A A Q I A I C Q C A I A A A A A A A A A A A F A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 58.2 |
| Monoisotopic Mass | 141.97 |
| Exact Mass | 141.97 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 8 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 2 |
From Pubchem
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic acids and derivatives |
| Class | Keto acids and derivatives |
| Subclass | Alpha-keto acids and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Alpha-keto acids and derivatives |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Alpha-keto acid - Carboxylic acid salt - Ketone - Alkylthiol - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic alkali metal salt - Carbonyl group - Hydrocarbon derivative - Organic oxygen compound - Organic oxide - Organooxygen compound - Organosulfur compound - Organic salt - Organic sodium salt - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as alpha-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the adjacent carbon. |
From ClassyFire