Ethyl aconitate
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | Ethyl aconitate |
| CAS number | 1321-30-8 |
| COE number | 11845 |
| JECFA number | 628 |
| Flavouring type | substances |
| FL No. | 09.510 |
| 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 | 71434979 |
| IUPAC Name | 2-(2-ethoxy-2-oxoethylidene)butanedioate |
| InChI | InChI=1S/C8H10O6/c1-2-14-7(11)4-5(8(12)13)3-6(9)10/h4H,2-3H2,1H3,(H,9,10)(H,12,13)/p-2 |
| InChI Key | ANIDMCPGEUWERH-UHFFFAOYSA-L |
| Canonical SMILES | CCOC(=O)C=C(CC(=O)[O-])C(=O)[O-] |
| Molecular Formula | C8H8O6-2 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 200.146 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 4 |
| Complexity | 267.0 |
| 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 D A C g g A I C C A A A B A C I A i D S C A A A A A A g A A A A C A E A A E g A B B A A I Q A C E A A E Q A A I I Y J 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 | 107.0 |
| Monoisotopic Mass | 200.032 |
| Exact Mass | 200.032 |
| XLogP3 | None |
| XLogP3-AA | 1.0 |
| Compound Is Canonicalized | True |
| Formal Charge | -2 |
| Heavy Atom Count | 14 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 1 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.8349 |
| Human Intestinal Absorption | HIA+ | 0.8196 |
| Caco-2 Permeability | Caco2+ | 0.5367 |
| P-glycoprotein Substrate | Non-substrate | 0.6916 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8604 |
| Non-inhibitor | 0.9756 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9235 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8404 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8693 |
| CYP450 2D6 Substrate | Non-substrate | 0.9141 |
| CYP450 3A4 Substrate | Non-substrate | 0.6310 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8081 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7766 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9138 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8294 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9383 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7606 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9382 |
| Non-inhibitor | 0.9710 | |
| AMES Toxicity | Non AMES toxic | 0.7211 |
| Carcinogens | Carcinogens | 0.5127 |
| Fish Toxicity | High FHMT | 0.7160 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.8490 |
| Honey Bee Toxicity | High HBT | 0.8174 |
| Biodegradation | Ready biodegradable | 0.9951 |
| Acute Oral Toxicity | III | 0.6524 |
| Carcinogenicity (Three-class) | Non-required | 0.6093 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.1431 | LogS |
| Caco-2 Permeability | 0.5657 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.0130 | LD50, mol/kg |
| Fish Toxicity | 0.3472 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.5975 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic acids and derivatives |
| Class | Carboxylic acids and derivatives |
| Subclass | Tricarboxylic acids and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Tricarboxylic acids and derivatives |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Tricarboxylic acid or derivatives - Fatty acid ester - Fatty acyl - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Carboxylic acid salt - Carboxylic acid ester - Carboxylic acid - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Organic anion - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. |
From ClassyFire