Physicochemical Properties
| Molecular Formula | C6H10S2 |
| Molecular Weight | 146.2736 |
| Exact Mass | 146.022 |
| CAS # | 2179-57-9 |
| PubChem CID | 16590 |
| Appearance | Colorless to light yellow liquid |
| Density | 1.0±0.1 g/cm3 |
| Boiling Point | 185.0±0.0 °C at 760 mmHg |
| Flash Point | 42.4±25.8 °C |
| Vapour Pressure | 1.0±0.3 mmHg at 25°C |
| Index of Refraction | 1.534 |
| LogP | 3.26 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 5 |
| Heavy Atom Count | 8 |
| Complexity | 58.9 |
| Defined Atom Stereocenter Count | 0 |
| SMILES | S(C([H])([H])C([H])=C([H])[H])SC([H])([H])C([H])=C([H])[H] |
| InChi Key | PFRGXCVKLLPLIP-UHFFFAOYSA-N |
| InChi Code | InChI=1S/C6H10S2/c1-3-5-7-8-6-4-2/h3-4H,1-2,5-6H2 |
| Chemical Name | 3-(prop-2-enyldisulfanyl)prop-1-ene |
| HS Tariff Code | 2934.99.9001 |
| Storage |
Powder-20°C 3 years 4°C 2 years In solvent -80°C 6 months -20°C 1 month Note: Please store this product in a sealed and protected environment (e.g. under nitrogen), avoid exposure to moisture. |
| Shipping Condition | Room temperature (This product is stable at ambient temperature for a few days during ordinary shipping and time spent in Customs) |
Biological Activity
| ADME/Pharmacokinetics |
Metabolism / Metabolites Diallyl disulfide has known human metabolites that include (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-[(E)-3-(prop-2-enyldisulfanyl)prop-1-enyl]sulfanylpropan-2-yl]amino]-5-oxopentanoic acid and DADSO. |
| References |
[1]. Garlic and garlic-derived compounds inhibit human squalene monooxygenase. J Nutr. 2001;131(6):1662-1667. [2]. Diallyl disulfide inhibits the proliferation of HT-29 human colon cancer cells by inducing differentially expressed genes. Mol Med Rep. 2011 May-Jun;4(3):553-9. [3]. Acute Diallyl Disulfide Administration Prevents and Reveres Lipopolysaccharide-Induced Depression-Like Behaviors in Mice via Regulating Neuroinflammation and Oxido-Nitrosative Stress. Inflammation. 2021 Aug;44(4):1381-1395. [4]. Diallyl disulfide prevents cigarette smoke-induced emphysema in mice. Pulm Pharmacol Ther. 2021 Aug:69:102053. |
| Additional Infomation |
Diallyl disulfide is an organic disulfide where the organic group specified is allyl. It has been isolated from garlic and other species of the genus Allium. It has a role as an antineoplastic agent, an antifungal agent and a plant metabolite. Diallyl disulfide has been reported in Allium ursinum, Allium ampeloprasum, and other organisms with data available. |
Solubility Data
| Solubility (In Vitro) | DMSO : ~100 mg/mL (~683.67 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (17.09 mM) (saturation unknown) in 10% DMSO + 40% PEG300 + 5% Tween80 + 45% Saline (add these co-solvents sequentially from left to right, and one by one), clear solution. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 25.0 mg/mL clear DMSO stock solution to 400 μL PEG300 and mix evenly; then add 50 μL Tween-80 to the above solution and mix evenly; then add 450 μL normal saline to adjust the volume to 1 mL. Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH₂ O to obtain a clear solution. Solubility in Formulation 2: ≥ 2.5 mg/mL (17.09 mM) (saturation unknown) in 10% DMSO + 90% (20% SBE-β-CD in Saline) (add these co-solvents sequentially from left to right, and one by one), clear solution. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 25.0 mg/mL clear DMSO stock solution to 900 μL of 20% SBE-β-CD physiological saline solution and mix evenly. Preparation of 20% SBE-β-CD in Saline (4°C，1 week): Dissolve 2 g SBE-β-CD in 10 mL saline to obtain a clear solution. Solubility in Formulation 3: ≥ 2.5 mg/mL (17.09 mM) (saturation unknown) in 10% DMSO + 90% Corn Oil (add these co-solvents sequentially from left to right, and one by one), clear solution. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 25.0 mg/mL clear DMSO stock solution to 900 μL of corn oil and mix evenly. (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 6.8367 mL | 34.1834 mL | 68.3667 mL | |
| 5 mM | 1.3673 mL | 6.8367 mL | 13.6733 mL | |
| 10 mM | 0.6837 mL | 3.4183 mL | 6.8367 mL |