ETHYL 4-(ACETYLTHIO)BUTYRATE
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Chemical Names: | ETHYL 4-(ACETYLTHIO)BUTYRATE |
| CAS number: | 104228-51-5 |
| JECFA number: | 1295 |
| FEMA number: | 3974 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2003 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Report: | TRS 922-JECFA 61/111 |
| Tox Monograph: | FAS 52-JECFA 61/419 |
| Specification: | COMPENDIUM ADDENDUM 11/FNP 52 Add. 11/120 |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 54048924 |
| IUPAC Name | ethyl 4-acetylsulfanylbutanoate |
| InChI | InChI=1S/C8H14O3S/c1-3-11-8(10)5-4-6-12-7(2)9/h3-6H2,1-2H3 |
| InChI Key | AKUUBUQNHOTPHG-UHFFFAOYSA-N |
| Canonical SMILES | CCOC(=O)CCCSC(=O)C |
| Molecular Formula | C8H14O3S |
| Wikipedia | ethyl 4-(acetylthio)butyrate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 190.257 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 7 |
| Complexity | 156.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B w M A B 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 Q A A A A A C A C k w A K C C A A A B A g I A A C Q C A A A A A A A A B A A A A E A A A A A A B A g A A A C A A A E A A A g 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 = = |
| Topological Polar Surface Area | 68.7 |
| Monoisotopic Mass | 190.066 |
| Exact Mass | 190.066 |
| XLogP3 | None |
| XLogP3-AA | 1.2 |
| 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+ | 0.9534 |
| Human Intestinal Absorption | HIA+ | 0.9855 |
| Caco-2 Permeability | Caco2+ | 0.6127 |
| P-glycoprotein Substrate | Non-substrate | 0.6756 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8791 |
| Non-inhibitor | 0.9326 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8744 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7897 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8398 |
| CYP450 2D6 Substrate | Non-substrate | 0.8863 |
| CYP450 3A4 Substrate | Non-substrate | 0.6933 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8024 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8193 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8936 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8733 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9158 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8089 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9524 |
| Non-inhibitor | 0.8546 | |
| AMES Toxicity | Non AMES toxic | 0.8595 |
| Carcinogens | Non-carcinogens | 0.5301 |
| Fish Toxicity | High FHMT | 0.9684 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9447 |
| Honey Bee Toxicity | High HBT | 0.7865 |
| Biodegradation | Ready biodegradable | 0.6774 |
| Acute Oral Toxicity | III | 0.6051 |
| Carcinogenicity (Three-class) | Non-required | 0.7194 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.8169 | LogS |
| Caco-2 Permeability | 0.9047 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.0540 | LD50, mol/kg |
| Fish Toxicity | 0.9977 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.3625 | 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 - Carbothioic s-ester - Thiocarboxylic acid ester - Carboxylic acid ester - Sulfenyl compound - Thiocarboxylic acid or derivatives - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - 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