Diallyl trisulfide
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | Diallyl trisulfide |
| CAS number | 2050-87-5 |
| COE number | 486 |
| JECFA number | 587 |
| Flavouring type | substances |
| FL No. | 12.009 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified | At least 65%; secondary components 20-25% allyl disulfide, 5-7% allylsulfide and 5-7% allyl tetrasulfide |
| Reference body | JECFA |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 16315 |
| IUPAC Name | 3-(prop-2-enyltrisulfanyl)prop-1-ene |
| InChI | InChI=1S/C6H10S3/c1-3-5-7-9-8-6-4-2/h3-4H,1-2,5-6H2 |
| InChI Key | UBAXRAHSPKWNCX-UHFFFAOYSA-N |
| Canonical SMILES | C=CCSSSCC=C |
| Molecular Formula | C6H10S3 |
| Wikipedia | allyl trisulfide |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 178.326 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 6 |
| Complexity | 70.4 |
| 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 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 A A A A A A A C 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 | 75.9 |
| Monoisotopic Mass | 177.994 |
| Exact Mass | 177.994 |
| XLogP3 | None |
| XLogP3-AA | 2.6 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 9 |
| 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+ | 0.9676 |
| Human Intestinal Absorption | HIA+ | 0.9826 |
| Caco-2 Permeability | Caco2+ | 0.5805 |
| P-glycoprotein Substrate | Non-substrate | 0.8377 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8918 |
| Non-inhibitor | 0.9687 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8431 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.3633 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8545 |
| CYP450 2D6 Substrate | Non-substrate | 0.8361 |
| CYP450 3A4 Substrate | Non-substrate | 0.7785 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6930 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7262 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9040 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7078 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9605 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.5788 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.7618 |
| Non-inhibitor | 0.9613 | |
| AMES Toxicity | Non AMES toxic | 0.6250 |
| Carcinogens | Carcinogens | 0.7216 |
| Fish Toxicity | High FHMT | 0.9819 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9760 |
| Honey Bee Toxicity | High HBT | 0.8718 |
| Biodegradation | Not ready biodegradable | 0.9449 |
| Acute Oral Toxicity | II | 0.6169 |
| Carcinogenicity (Three-class) | Non-required | 0.4835 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.4674 | LogS |
| Caco-2 Permeability | 1.3746 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.7716 | LD50, mol/kg |
| Fish Toxicity | -0.1027 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.8424 | 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 - Allyl sulfur compound - 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