Ethyl 2,4-dioxohexanoate
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | Ethyl 2,4-dioxohexanoate |
| CAS number | 13246-52-1 |
| COE number | 11903 |
| JECFA number | 603 |
| Flavouring type | substances |
| FL No. | 09.514 |
| 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 | 61590 |
| IUPAC Name | ethyl 2,4-dioxohexanoate |
| InChI | InChI=1S/C8H12O4/c1-3-6(9)5-7(10)8(11)12-4-2/h3-5H2,1-2H3 |
| InChI Key | JGFBKJBAYISHAG-UHFFFAOYSA-N |
| Canonical SMILES | CCC(=O)CC(=O)C(=O)OCC |
| Molecular Formula | C8H12O4 |
| Wikipedia | ethyl-2,4-dioxohexanoate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 172.18 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 6 |
| Complexity | 195.0 |
| 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 S g g A I C C A A A B A A I A I C Q C A I A A A A A A A A A A A F A A A A A A B I I A A Q C A A A E A A A A A A G L 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 | 60.4 |
| Monoisotopic Mass | 172.074 |
| Exact Mass | 172.074 |
| XLogP3 | None |
| XLogP3-AA | 0.7 |
| 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
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9561 |
| Human Intestinal Absorption | HIA+ | 0.9797 |
| Caco-2 Permeability | Caco2+ | 0.5000 |
| P-glycoprotein Substrate | Non-substrate | 0.7254 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6910 |
| Non-inhibitor | 0.7986 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9008 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8759 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8973 |
| CYP450 2D6 Substrate | Non-substrate | 0.9008 |
| CYP450 3A4 Substrate | Non-substrate | 0.6492 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8140 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8324 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9366 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8484 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9281 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8748 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9851 |
| Non-inhibitor | 0.9612 | |
| AMES Toxicity | Non AMES toxic | 0.5341 |
| Carcinogens | Carcinogens | 0.5468 |
| Fish Toxicity | High FHMT | 0.8158 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.7351 |
| Honey Bee Toxicity | High HBT | 0.7681 |
| Biodegradation | Ready biodegradable | 0.9413 |
| Acute Oral Toxicity | III | 0.4656 |
| Carcinogenicity (Three-class) | Non-required | 0.7356 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.6378 | LogS |
| Caco-2 Permeability | 0.3883 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.5683 | LD50, mol/kg |
| Fish Toxicity | 1.3441 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -1.0275 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic acids and derivatives |
| Class | Keto acids and derivatives |
| Subclass | Gamma-keto acids and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | 3-Acylpyruvic acids |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | 3-acylpyruvic acid - 1,3-diketone - Fatty acid ester - Alpha-keto acid - Fatty acyl - 1,3-dicarbonyl compound - Carboxylic acid ester - Ketone - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as 3-acylpyruvic acids. These are compounds containing a pyruvic acid substituted at the 3-position by an acyl group. |
From ClassyFire