Diethyl tartrate
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | Diethyl tartrate |
| CAS number | 87-91-2 |
| COE number | 440 |
| JECFA number | 622 |
| Flavouring type | substances |
| FL No. | 09.446 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified | |
| Reference body | JECFA |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 6993580 |
| IUPAC Name | diethyl (2R,3R)-2,3-dihydroxybutanedioate |
| InChI | InChI=1S/C8H14O6/c1-3-13-7(11)5(9)6(10)8(12)14-4-2/h5-6,9-10H,3-4H2,1-2H3/t5-,6-/m1/s1 |
| InChI Key | YSAVZVORKRDODB-PHDIDXHHSA-N |
| Canonical SMILES | CCOC(=O)C(C(C(=O)OCC)O)O |
| Molecular Formula | C8H14O6 |
| Wikipedia | Diethyl tartrate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 206.194 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 7 |
| Complexity | 180.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B w 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 C C A A A B 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 C Q A A F I A A D 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 | 93.1 |
| Monoisotopic Mass | 206.079 |
| Exact Mass | 206.079 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| Defined Atom Stereocenter Count | 2 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.6342 |
| Human Intestinal Absorption | HIA- | 0.5051 |
| Caco-2 Permeability | Caco2- | 0.7664 |
| P-glycoprotein Substrate | Non-substrate | 0.5490 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9338 |
| Non-inhibitor | 0.8455 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9348 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8576 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8789 |
| CYP450 2D6 Substrate | Non-substrate | 0.8988 |
| CYP450 3A4 Substrate | Non-substrate | 0.6824 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8967 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8012 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9096 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8772 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9332 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9280 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9899 |
| Non-inhibitor | 0.9454 | |
| AMES Toxicity | Non AMES toxic | 0.5968 |
| Carcinogens | Non-carcinogens | 0.5379 |
| Fish Toxicity | High FHMT | 0.6866 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.6319 |
| Honey Bee Toxicity | High HBT | 0.6665 |
| Biodegradation | Ready biodegradable | 0.7087 |
| Acute Oral Toxicity | III | 0.6640 |
| Carcinogenicity (Three-class) | Non-required | 0.7234 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | 0.5729 | LogS |
| Caco-2 Permeability | -0.2237 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.8965 | LD50, mol/kg |
| Fish Toxicity | 2.5508 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.8287 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic acids and derivatives |
| Class | Hydroxy acids and derivatives |
| Subclass | Beta hydroxy acids and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Beta hydroxy acids and derivatives |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Beta-hydroxy acid - Fatty acid ester - Dicarboxylic acid or derivatives - Monosaccharide - Fatty acyl - 1,2-diol - Carboxylic acid ester - Secondary alcohol - Carboxylic acid derivative - Organooxygen compound - Alcohol - Organic oxide - Carbonyl group - Organic oxygen compound - Hydrocarbon derivative - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as beta hydroxy acids and derivatives. These are compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom. |
From ClassyFire