bis-(2,5-Dimethyl-3-furyl) disulfide
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | bis-(2,5-Dimethyl-3-furyl) disulfide |
| CAS number | 28588-73-0 |
| COE number | 722 |
| JECFA number | 1067 |
| Flavouring type | substances |
| FL No. | 13.015 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified | |
| Reference body | EFSA |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 642117 |
| IUPAC Name | 3-[(2,5-dimethylfuran-3-yl)disulfanyl]-2,5-dimethylfuran |
| InChI | InChI=1S/C12H14O2S2/c1-7-5-11(9(3)13-7)15-16-12-6-8(2)14-10(12)4/h5-6H,1-4H3 |
| InChI Key | JDWCALSZHJBMIQ-UHFFFAOYSA-N |
| Canonical SMILES | CC1=CC(=C(O1)C)SSC2=C(OC(=C2)C)C |
| Molecular Formula | C12H14O2S2 |
| Wikipedia | bis(2,5-dimethyl-3-furyl) disulfide |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 254.362 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 3 |
| Complexity | 213.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B w M A B g A A A A A A A A A A A A A A A A A S J A A A A A A A A A A A A A A A A B 4 A A A G g Q A A A A A C A S A 0 A A y B Y A A B E C I A K B S A A A G C A A k I A A A i B s G C M g M J j K E N R q C G S C k w B E I q Y e I 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 | 76.9 |
| Monoisotopic Mass | 254.044 |
| Exact Mass | 254.044 |
| XLogP3 | None |
| XLogP3-AA | 3.8 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| 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+ | 0.9904 |
| Human Intestinal Absorption | HIA+ | 0.9947 |
| Caco-2 Permeability | Caco2+ | 0.5665 |
| P-glycoprotein Substrate | Non-substrate | 0.8191 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6303 |
| Non-inhibitor | 0.9303 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8809 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5602 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7941 |
| CYP450 2D6 Substrate | Non-substrate | 0.8161 |
| CYP450 3A4 Substrate | Non-substrate | 0.6900 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5946 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.5722 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8652 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.5732 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.7291 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.8333 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9373 |
| Non-inhibitor | 0.9323 | |
| AMES Toxicity | Non AMES toxic | 0.7678 |
| Carcinogens | Non-carcinogens | 0.6493 |
| Fish Toxicity | Low FHMT | 0.6369 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.7198 |
| Honey Bee Toxicity | High HBT | 0.7896 |
| Biodegradation | Not ready biodegradable | 0.8343 |
| Acute Oral Toxicity | III | 0.5433 |
| Carcinogenicity (Three-class) | Non-required | 0.3900 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.1235 | LogS |
| Caco-2 Permeability | 1.6366 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.5446 | LD50, mol/kg |
| Fish Toxicity | 1.3294 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.4793 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Heteroaromatic compounds |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Heteroaromatic compounds |
| Alternative Parents | |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Heteroaromatic compound - Furan - Organic disulfide - Oxacycle - Sulfenyl compound - Organic oxygen compound - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as heteroaromatic compounds. These are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom. |
From ClassyFire