ALLYL DISULFIDE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | ALLYL DISULFIDE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 2179-57-9 |
| Regnum |
172.515 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 16590 |
| IUPAC Name | 3-(prop-2-enyldisulfanyl)prop-1-ene |
| InChI | InChI=1S/C6H10S2/c1-3-5-7-8-6-4-2/h3-4H,1-2,5-6H2 |
| InChI Key | PFRGXCVKLLPLIP-UHFFFAOYSA-N |
| Canonical SMILES | C=CCSSCC=C |
| Molecular Formula | C6H10S2 |
| Wikipedia | allyl disulfide |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 146.266 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 5 |
| Complexity | 58.9 |
| 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 | 50.6 |
| Monoisotopic Mass | 146.022 |
| Exact Mass | 146.022 |
| XLogP3 | None |
| XLogP3-AA | 2.2 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 8 |
| 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+ | 0.9738 |
| Human Intestinal Absorption | HIA+ | 0.9867 |
| Caco-2 Permeability | Caco2+ | 0.6308 |
| P-glycoprotein Substrate | Non-substrate | 0.7864 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9041 |
| Non-inhibitor | 0.9788 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8440 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.4095 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8828 |
| CYP450 2D6 Substrate | Non-substrate | 0.8467 |
| CYP450 3A4 Substrate | Non-substrate | 0.7936 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6352 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.6926 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8756 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6679 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8309 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.5447 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8138 |
| Non-inhibitor | 0.9601 | |
| AMES Toxicity | Non AMES toxic | 0.5260 |
| Carcinogens | Carcinogens | 0.7278 |
| Fish Toxicity | High FHMT | 0.9850 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9040 |
| Honey Bee Toxicity | High HBT | 0.8772 |
| Biodegradation | Not ready biodegradable | 0.9766 |
| Acute Oral Toxicity | II | 0.7403 |
| Carcinogenicity (Three-class) | Non-required | 0.4115 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.1592 | LogS |
| Caco-2 Permeability | 1.5244 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.7186 | LD50, mol/kg |
| Fish Toxicity | 0.0206 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.5581 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organosulfur compounds |
| Class | Allyl sulfur compounds |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Allyl sulfur compounds |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Allyl sulfur compound - Dialkyldisulfide - Organic disulfide - Sulfenyl compound - Hydrocarbon derivative - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as allyl sulfur compounds. These are compounds containing an allylsulfur group, with the general structure H2C(=CH2)CS. |
From ClassyFire