Diallyl polysulfides
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | Diallyl polysulfides |
| CAS number | 72869-75-1 |
| COE number | 11912 |
| JECFA number | 588 |
| Flavouring type | substances |
| FL No. | 12.074 |
| 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 | 5463175 |
| IUPAC Name | (Z)-1-[(Z)-prop-1-enyl]sulfanylprop-1-ene |
| InChI | InChI=1S/C6H10S/c1-3-5-7-6-4-2/h3-6H,1-2H3/b5-3-,6-4- |
| InChI Key | RJDJXOBGMMKPMH-GLIMQPGKSA-N |
| Canonical SMILES | CC=CSC=CC |
| Molecular Formula | C6H10S |
| Wikipedia | (Z,Z)-di-1-propenyl sulfide |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 114.206 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 2 |
| Complexity | 62.2 |
| CACTVS Substructure Key Fingerprint | A A A D c c B g A 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 A Q A A A A A C A C E Q A C C A A A A A A i A A C B C A A A A A A A A A A A I A A A A A A A A A A A A A Q 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 | 25.3 |
| Monoisotopic Mass | 114.05 |
| Exact Mass | 114.05 |
| XLogP3 | None |
| XLogP3-AA | 2.3 |
| 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 | 2 |
| 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+ | 0.9777 |
| Human Intestinal Absorption | HIA+ | 0.9968 |
| Caco-2 Permeability | Caco2+ | 0.7448 |
| P-glycoprotein Substrate | Non-substrate | 0.8413 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9487 |
| Non-inhibitor | 0.9802 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9314 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.5979 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8021 |
| CYP450 2D6 Substrate | Non-substrate | 0.8677 |
| CYP450 3A4 Substrate | Non-substrate | 0.7554 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8310 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8813 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9451 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8917 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9607 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7405 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9595 |
| Non-inhibitor | 0.9693 | |
| AMES Toxicity | Non AMES toxic | 0.8876 |
| Carcinogens | Carcinogens | 0.7262 |
| Fish Toxicity | High FHMT | 0.8339 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8471 |
| Honey Bee Toxicity | High HBT | 0.8896 |
| Biodegradation | Not ready biodegradable | 0.9436 |
| Acute Oral Toxicity | III | 0.7910 |
| Carcinogenicity (Three-class) | Non-required | 0.4953 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.5922 | LogS |
| Caco-2 Permeability | 1.6796 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6740 | LD50, mol/kg |
| Fish Toxicity | 1.3738 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.0465 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organosulfur compounds |
| Class | Thioethers |
| Subclass | Thioenol ethers |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Thioenol ethers |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Thioenolether - Sulfenyl compound - Hydrocarbon derivative - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as thioenol ethers. These are compounds containing the enol ether functional group, with the formula R3SCR2=CR1. |
From ClassyFire