TRISODIUM CITRATE
Relevant Data
Food Additives Approved by WHO:
General Information
| Mainterm | TRISODIUM CITRATE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 68-04-2 |
| Regnum |
175.300 181.29 179.45 150.141 150.161 131.160 131.185 133.179 133.169 133.173 131.111 131.112 184.1751 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 6224 |
| IUPAC Name | trisodium;2-hydroxypropane-1,2,3-tricarboxylate |
| InChI | InChI=1S/C6H8O7.3Na/c7-3(8)1-6(13,5(11)12)2-4(9)10;;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;/q;3*+1/p-3 |
| InChI Key | HRXKRNGNAMMEHJ-UHFFFAOYSA-K |
| Canonical SMILES | C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.[Na+].[Na+].[Na+] |
| Molecular Formula | Anhydrous: C6H5O7Na3; Hydrated: C6H5O7Na3·nH2O (n = 2 or 5) |
| Wikipedia | anhydrous trisodium citrate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 258.068 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 7 |
| Rotatable Bond Count | 2 |
| Complexity | 211.0 |
| CACTVS Substructure Key Fingerprint | A A A D c Y 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 C A A A D E S A g A A A C A A A A g A I A A C Q C A I A A A A A A A A A A A F A A A A B A B Y A A A A A Q A A F I A A B A A D L J g A K 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 | 141.0 |
| Monoisotopic Mass | 257.973 |
| Exact Mass | 257.973 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| 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 | 4 |
From Pubchem
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic acids and derivatives |
| Class | Carboxylic acids and derivatives |
| Subclass | Tricarboxylic acids and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Tricarboxylic acids and derivatives |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Tricarboxylic acid or derivatives - Tertiary alcohol - 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 - Alcohol - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. |
From ClassyFire