ETHYL 3-(METHYLTHIO)-(2E)-PROPENOATE
General Information
| CAS number: | 26398-93-6 |
| JECFA number: | 1916 |
| FEMA number: | 4564 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2010 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Specs Code: | N |
| Report: | TRS 960-JECFA 73/124 |
| Tox Monograph: | FAS 64-JECFA 73/255 |
| Specification: | Compendium of FAO food additive specifications |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 6441475 |
| IUPAC Name | (E)-3-methylsulfanylprop-2-enoic acid |
| InChI | InChI=1S/C4H6O2S/c1-7-3-2-4(5)6/h2-3H,1H3,(H,5,6)/b3-2+ |
| InChI Key | RCZLOQQOUWHMIS-NSCUHMNNSA-N |
| Canonical SMILES | CSC=CC(=O)O |
| Molecular Formula | C4H6O2S |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 118.15 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 2 |
| Complexity | 87.7 |
| CACTVS Substructure Key Fingerprint | A A A D c Y B g 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 C A A A C A C E w A C C C A A A A g i I A C D S C A A A A A A A A A A I A A A A A E A A B A A A A A A A A A A A A A A A E I 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 | 62.6 |
| Monoisotopic Mass | 118.009 |
| Exact Mass | 118.009 |
| XLogP3 | None |
| XLogP3-AA | 0.5 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 7 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| 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+ | 0.9469 |
| Human Intestinal Absorption | HIA+ | 0.9925 |
| Caco-2 Permeability | Caco2+ | 0.6058 |
| P-glycoprotein Substrate | Non-substrate | 0.8532 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9790 |
| Non-inhibitor | 0.9846 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9445 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4827 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7395 |
| CYP450 2D6 Substrate | Non-substrate | 0.9392 |
| CYP450 3A4 Substrate | Non-substrate | 0.7779 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9172 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9225 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9675 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9660 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9853 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9782 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9761 |
| Non-inhibitor | 0.9888 | |
| AMES Toxicity | Non AMES toxic | 0.8674 |
| Carcinogens | Carcinogens | 0.5604 |
| Fish Toxicity | High FHMT | 0.7276 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.6875 |
| Honey Bee Toxicity | High HBT | 0.8585 |
| Biodegradation | Not ready biodegradable | 0.6377 |
| Acute Oral Toxicity | III | 0.5002 |
| Carcinogenicity (Three-class) | Non-required | 0.7508 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.2071 | LogS |
| Caco-2 Permeability | 1.4626 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.3781 | LD50, mol/kg |
| Fish Toxicity | 2.6520 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.3256 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Fatty Acyls |
| Subclass | Fatty acids and conjugates |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Straight chain fatty acids |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Straight chain fatty acid - Unsaturated fatty acid - Vinylogous thioester - Acrylic acid or derivatives - Thioenolether - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Sulfenyl compound - Organosulfur compound - Organooxygen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Carbonyl group - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as straight chain fatty acids. These are fatty acids with a straight aliphatic chain. |
From ClassyFire