Difurfuryl disulfide
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | Difurfuryl disulfide |
| CAS number | 4437-20-1 |
| COE number | 11480 |
| JECFA number | 1081 |
| Flavouring type | substances |
| FL No. | 13.050 |
| 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 | 20499 |
| IUPAC Name | 2-[(furan-2-ylmethyldisulfanyl)methyl]furan |
| InChI | InChI=1S/C10H10O2S2/c1-3-9(11-5-1)7-13-14-8-10-4-2-6-12-10/h1-6H,7-8H2 |
| InChI Key | CBJPZHSWLMJQRI-UHFFFAOYSA-N |
| Canonical SMILES | C1=COC(=C1)CSSCC2=CC=CO2 |
| Molecular Formula | C10H10O2S2 |
| Wikipedia | 2,2'-(dithiodimethylene)difuran |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 226.308 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 5 |
| Complexity | 148.0 |
| 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 k 0 A K w B I A A B E C I A K h S g A A C C A A k I A A I i A E G C M g M J j K E N R q C G S C k w B E I q Y a 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 | 226.012 |
| Exact Mass | 226.012 |
| XLogP3 | None |
| XLogP3-AA | 2.1 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| 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+ | 0.9921 |
| Human Intestinal Absorption | HIA+ | 0.9960 |
| Caco-2 Permeability | Caco2+ | 0.5521 |
| P-glycoprotein Substrate | Non-substrate | 0.7708 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8394 |
| Non-inhibitor | 0.9812 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7761 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6111 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8859 |
| CYP450 2D6 Substrate | Non-substrate | 0.8556 |
| CYP450 3A4 Substrate | Non-substrate | 0.7634 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5606 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.6481 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.7579 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.5962 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8725 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.6672 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.6162 |
| Non-inhibitor | 0.9356 | |
| AMES Toxicity | Non AMES toxic | 0.5298 |
| Carcinogens | Non-carcinogens | 0.6498 |
| Fish Toxicity | Low FHMT | 0.7666 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8780 |
| Honey Bee Toxicity | High HBT | 0.7506 |
| Biodegradation | Not ready biodegradable | 0.8553 |
| Acute Oral Toxicity | II | 0.5446 |
| Carcinogenicity (Three-class) | Danger | 0.4667 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.5474 | LogS |
| Caco-2 Permeability | 1.4006 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.7592 | LD50, mol/kg |
| Fish Toxicity | 1.8889 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.0818 | 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 - Dialkyldisulfide - 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