SODIUM FUMARATE
Relevant Data
Food Additives Approved by WHO:
General Information
| Mainterm | SODIUM FUMARATE |
| Doc Type | NUL |
| CAS Reg.No.(or other ID) | 7704-73-6 |
| Regnum |
172.350 184.1307D |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 6364607 |
| IUPAC Name | disodium;(E)-but-2-enedioate |
| InChI | InChI=1S/C4H4O4.2Na/c5-3(6)1-2-4(7)8;;/h1-2H,(H,5,6)(H,7,8);;/q;2*+1/p-2/b2-1+;; |
| InChI Key | MSJMDZAOKORVFC-SEPHDYHBSA-L |
| Canonical SMILES | C(=CC(=O)[O-])C(=O)[O-].[Na+].[Na+] |
| Molecular Formula | C4H2Na2O4 |
| Wikipedia | disodium (2E)-but-2-enedioate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 160.036 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 0 |
| Complexity | 108.0 |
| CACTVS Substructure Key Fingerprint | A A A D c Q B g O D 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 G g A A A A A A C A C A g A A A C A A A A A C I A C D S C A A A A A A A A A A I C A A A A E A A B A A A A A A A E A A A A A A A A Y 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 | 80.3 |
| Monoisotopic Mass | 159.975 |
| Exact Mass | 159.975 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 10 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 3 |
From Pubchem
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic acids and derivatives |
| Class | Carboxylic acids and derivatives |
| Subclass | Dicarboxylic acids and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Dicarboxylic acids and derivatives |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Fatty acyl - Fatty acid - Unsaturated fatty acid - Dicarboxylic acid or derivatives - Carboxylic acid salt - Organic alkali metal salt - Carboxylic acid - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organic sodium salt - Organic salt - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups. |
From ClassyFire