MAGNESIUM ADIPATE
General Information
Evaluations
| Evaluation year: | 1985 |
| ADI: | NO ADI ALLOCATED |
| Meeting: | 29 |
| Specs Code: | O |
| Report: | TRS 733-JECFA 29/24 |
| Tox Monograph: | NOT PREPARED |
| Specification: | NOT PREPARED |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 24074 |
| IUPAC Name | magnesium;hexanedioate |
| InChI | InChI=1S/C6H10O4.Mg/c7-5(8)3-1-2-4-6(9)10;/h1-4H2,(H,7,8)(H,9,10);/q;+2/p-2 |
| InChI Key | QXNFATVALXHNRJ-UHFFFAOYSA-L |
| Canonical SMILES | C(CCC(=O)[O-])CC(=O)[O-].[Mg+2] |
| Molecular Formula | C6H8MgO4 |
| Wikipedia | magnesium adipate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 168.431 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 3 |
| Complexity | 103.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B g O A A A A C 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 A I A A C Q C A A A A A A A A A A A A A E A A A A A A B I A A A A A A A A E A A A A A A G I S 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 | 168.027 |
| Exact Mass | 168.027 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| 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 | Lipids and lipid-like molecules |
| Class | Fatty Acyls |
| Subclass | Fatty acids and conjugates |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Medium-chain fatty acids |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Medium-chain fatty acid - Dicarboxylic acid or derivatives - Carboxylic acid salt - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organic salt - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. |
From ClassyFire