3,6-Diethyl-1,2,4,5-tetrathiane and 3,5-diethyl-1,2,4-trithiolane mix in vegetable oil triglycerides
General Information
| Chemical name | 3,6-Diethyl-1,2,4,5-tetrathiane and 3,5-diethyl-1,2,4-trithiolane mix in vegetable oil triglycerides |
| CAS number | 54644-28-9 54717-12-3 |
| JECFA number | 1687 |
| Flavouring type | substances |
| FL No. | 12.274 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified | 0.18% 3,6-diethyl-1,2,4,5-tetrathiane isomer I+ II; 0.05% 3,5-diethyl-1,2,4-trithiolane isomer I; 0.1% 3,5-diethyl-1,2,4-trithiolane isomer II; 99% vegetable oil triglyceride |
| Reference body | EFSA |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 520895 |
| IUPAC Name | 3,5-diethyl-1,2,4-trithiolane |
| InChI | InChI=1S/C6H12S3/c1-3-5-7-6(4-2)9-8-5/h5-6H,3-4H2,1-2H3 |
| InChI Key | WQXXXHMEBYGSBG-UHFFFAOYSA-N |
| Canonical SMILES | CCC1SC(SS1)CC |
| Molecular Formula | C6H12S3 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 180.342 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 2 |
| Complexity | 74.4 |
| CACTVS Substructure Key Fingerprint | A A A D c c B g A A B g A A A A A A A A A A A A A A A A A S 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 C A C E Q A C C A A A A A A g A A A A A A A A A A Q A A A B A A A A A A A A A A A A A g A A A A A A A A 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 | 75.9 |
| Monoisotopic Mass | 180.01 |
| Exact Mass | 180.01 |
| XLogP3 | None |
| XLogP3-AA | 3.4 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 9 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 2 |
| 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+ | 0.9828 |
| Human Intestinal Absorption | HIA+ | 0.9947 |
| Caco-2 Permeability | Caco2+ | 0.5290 |
| P-glycoprotein Substrate | Non-substrate | 0.7631 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8556 |
| Non-inhibitor | 0.9446 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8913 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.4586 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8272 |
| CYP450 2D6 Substrate | Non-substrate | 0.8565 |
| CYP450 3A4 Substrate | Non-substrate | 0.7729 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6365 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.5896 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.7755 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.5204 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8540 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.6683 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9557 |
| Non-inhibitor | 0.9459 | |
| AMES Toxicity | Non AMES toxic | 0.8734 |
| Carcinogens | Non-carcinogens | 0.5694 |
| Fish Toxicity | High FHMT | 0.8334 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9521 |
| Honey Bee Toxicity | High HBT | 0.8356 |
| Biodegradation | Not ready biodegradable | 0.7910 |
| Acute Oral Toxicity | III | 0.6104 |
| Carcinogenicity (Three-class) | Non-required | 0.5177 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.3853 | LogS |
| Caco-2 Permeability | 1.1877 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.2136 | LD50, mol/kg |
| Fish Toxicity | 1.1020 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.1314 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Trithiolanes |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Trithiolanes |
| Alternative Parents | |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Substituents | Trithiolane - Organic disulfide - Dialkylthioether - Thioether - Hydrocarbon derivative - Aliphatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as trithiolanes. These are organic compounds containing a six-member aliphatic saturated heterocycle made up of three sulfur atoms and two carbon atoms. |
From ClassyFire