TARTARIC ACID, MIXTURE OF (+)-, (-)-, (±)-, meso-
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Synonyms: | 2,3-DIHYDROXYBUTANEDIOIC ACID, alpha,beta-DIHYDROXYSUCCINIC ACID |
| Chemical Names: | 2,3-DIHYDROXYBUTANEDIOIC ACID |
| CAS number: | 133-37-9 |
| COE number: | 18 |
| JECFA number: | 621 |
| FEMA number: | 3044 |
| 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 53/67 |
| Tox Monograph: | FAS 44-JECFA 53/229 |
| Specification: | COMPENDIUM ADDENDUM 7/FNP 52 Add.7/132 |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 875 |
| IUPAC Name | 2,3-dihydroxybutanedioic acid |
| InChI | InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10) |
| InChI Key | FEWJPZIEWOKRBE-UHFFFAOYSA-N |
| Canonical SMILES | C(C(C(=O)O)O)(C(=O)O)O |
| Molecular Formula | C4H6O6 |
| Wikipedia | potassium bitartrate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 150.086 |
| Hydrogen Bond Donor Count | 4 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 3 |
| Complexity | 134.0 |
| CACTVS Substructure Key Fingerprint | A A A D c Y B g O 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 G g A A C A A A C B S g g A I 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 E B Q A A A A A Q A A F I A A B A A B 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 = = |
| Topological Polar Surface Area | 115.0 |
| Monoisotopic Mass | 150.016 |
| Exact Mass | 150.016 |
| XLogP3 | None |
| XLogP3-AA | -1.9 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 10 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 2 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
From Pubchem
Food Additives Biosynthesis/Degradation
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.8035 |
| Human Intestinal Absorption | HIA- | 0.5320 |
| Caco-2 Permeability | Caco2- | 0.8783 |
| P-glycoprotein Substrate | Non-substrate | 0.7685 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9789 |
| Non-inhibitor | 0.9739 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9633 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7202 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8684 |
| CYP450 2D6 Substrate | Non-substrate | 0.9168 |
| CYP450 3A4 Substrate | Non-substrate | 0.7763 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9357 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9071 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9544 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9695 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8884 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9877 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9914 |
| Non-inhibitor | 0.9749 | |
| AMES Toxicity | Non AMES toxic | 0.9289 |
| Carcinogens | Non-carcinogens | 0.6841 |
| Fish Toxicity | High FHMT | 0.5092 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.9520 |
| Honey Bee Toxicity | High HBT | 0.6536 |
| Biodegradation | Ready biodegradable | 0.9397 |
| Acute Oral Toxicity | III | 0.8267 |
| Carcinogenicity (Three-class) | Non-required | 0.7788 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | 0.4494 | LogS |
| Caco-2 Permeability | -0.5989 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.4627 | LD50, mol/kg |
| Fish Toxicity | 2.2183 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.9661 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Carbohydrates and carbohydrate conjugates |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Sugar acids and derivatives |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Beta-hydroxy acid - Short-chain hydroxy acid - Sugar acid - Monosaccharide - Hydroxy acid - Dicarboxylic acid or derivatives - Alpha-hydroxy acid - Fatty acid - Secondary alcohol - 1,2-diol - Carboxylic acid - Carboxylic acid derivative - Alcohol - Carbonyl group - Hydrocarbon derivative - Organic oxide - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as sugar acids and derivatives. These are compounds containing a saccharide unit which bears a carboxylic acid group. |
From ClassyFire