DIETHYL SUCCINATE
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Synonyms: | DIETHYL BUTANEDIOATE, DIETHYL ETHANEDICARBOXYLATE, ETHYL SUCCINATE |
| Chemical Names: | DIETHYL BUTANEDIOATE |
| CAS number: | 123-25-1 |
| COE number: | 438 |
| JECFA number: | 617 |
| FEMA number: | 2377 |
| 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 10/FNP 52 Add.10/42 (2002) |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 31249 |
| IUPAC Name | diethyl butanedioate |
| InChI | InChI=1S/C8H14O4/c1-3-11-7(9)5-6-8(10)12-4-2/h3-6H2,1-2H3 |
| InChI Key | DKMROQRQHGEIOW-UHFFFAOYSA-N |
| Canonical SMILES | CCOC(=O)CCC(=O)OCC |
| Molecular Formula | C8H14O4 |
| Wikipedia | diethyl succinate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 174.196 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 7 |
| Complexity | 135.0 |
| 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 A A A A C A C g g A I C C A A A B 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 A A A A A C A A A E A A A A 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 | 52.6 |
| Monoisotopic Mass | 174.089 |
| Exact Mass | 174.089 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| 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 | 1 |
From Pubchem
Food Additives Biosynthesis/Degradation
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9314 |
| Human Intestinal Absorption | HIA+ | 0.9069 |
| Caco-2 Permeability | Caco2+ | 0.6119 |
| P-glycoprotein Substrate | Non-substrate | 0.6846 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8548 |
| Non-inhibitor | 0.8674 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8851 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8553 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8890 |
| CYP450 2D6 Substrate | Non-substrate | 0.9101 |
| CYP450 3A4 Substrate | Non-substrate | 0.6490 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9007 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9126 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8763 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9460 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9432 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8532 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8990 |
| Non-inhibitor | 0.8948 | |
| AMES Toxicity | Non AMES toxic | 0.8786 |
| Carcinogens | Non-carcinogens | 0.5289 |
| Fish Toxicity | High FHMT | 0.7983 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8900 |
| Honey Bee Toxicity | High HBT | 0.7013 |
| Biodegradation | Ready biodegradable | 0.8748 |
| Acute Oral Toxicity | IV | 0.7266 |
| Carcinogenicity (Three-class) | Non-required | 0.7011 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.7274 | LogS |
| Caco-2 Permeability | 0.5879 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.3410 | LD50, mol/kg |
| Fish Toxicity | 1.1304 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.0051 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Fatty Acyls |
| Subclass | Fatty acid esters |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Fatty acid esters |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Fatty acid ester - Dicarboxylic acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. |
From ClassyFire