METHYL ETHYL TRISULFIDE
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Synonyms: | ETHYL METHYL TRISULFIDE, 2,3,4-TRITHIAHEXANE |
| Chemical Names: | ETHYL METHYL TRISULFIDE |
| CAS number: | 31499-71-5 |
| JECFA number: | 583 |
| FEMA number: | 3861 |
| 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 53/32 |
| Tox Monograph: | FAS 44-JECFA 53/125 |
| Specification: | COMPENDIUM ADDENDUM 11/FNP 52 Add.11/101 (2003) |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 525358 |
| IUPAC Name | (methyltrisulfanyl)ethane |
| InChI | InChI=1S/C3H8S3/c1-3-5-6-4-2/h3H2,1-2H3 |
| InChI Key | XEKUTWIJPKGAQT-UHFFFAOYSA-N |
| Canonical SMILES | CCSSSC |
| Molecular Formula | C3H8S3 |
| Wikipedia | methyl ethyl trisulfide |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 140.277 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 3 |
| Complexity | 22.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B A A A B 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 A A G A Q A A A A A A A C E Q A C C 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 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 = = |
| Topological Polar Surface Area | 75.9 |
| Monoisotopic Mass | 139.979 |
| Exact Mass | 139.979 |
| XLogP3 | None |
| XLogP3-AA | 1.7 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 6 |
| 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+ | 0.9823 |
| Human Intestinal Absorption | HIA+ | 0.9917 |
| Caco-2 Permeability | Caco2+ | 0.5937 |
| P-glycoprotein Substrate | Non-substrate | 0.8045 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9326 |
| Non-inhibitor | 0.9868 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8987 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.4674 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8453 |
| CYP450 2D6 Substrate | Non-substrate | 0.8405 |
| CYP450 3A4 Substrate | Non-substrate | 0.6995 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7153 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7799 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8790 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7917 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9635 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7439 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9259 |
| Non-inhibitor | 0.9168 | |
| AMES Toxicity | Non AMES toxic | 0.9072 |
| Carcinogens | Carcinogens | 0.7534 |
| Fish Toxicity | Low FHMT | 0.6554 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.5473 |
| Honey Bee Toxicity | High HBT | 0.8385 |
| Biodegradation | Not ready biodegradable | 0.6519 |
| Acute Oral Toxicity | III | 0.5454 |
| Carcinogenicity (Three-class) | Non-required | 0.6323 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.9357 | LogS |
| Caco-2 Permeability | 1.4220 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.4132 | LD50, mol/kg |
| Fish Toxicity | 2.1791 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.9322 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organosulfur compounds |
| Class | Organic trisulfides |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Organic trisulfides |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Organic trisulfide - Sulfenyl compound - Hydrocarbon derivative - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as organic trisulfides. These are organosulfur compounds with the general formula RSSSR' (R,R'=alkyl, aryl). |
From ClassyFire