METHYL FURFURYL DISULFIDE
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Synonyms: | METHYL 2-FURYLMETHYL DISULFIDE |
| Chemical Names: | FURFURYL METHYL DISULFIDE |
| CAS number: | 57500-00-2 |
| COE number: | 11513 |
| JECFA number: | 1078 |
| FEMA number: | 3362 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2002 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Report: | TRS 913-JECFA 59/81 |
| Tox Monograph: | FAS 50-JECFA 59/299 |
| Specification: | COMPENDIUM ADDENDUM 10/FNP 52 Add.10/68 |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 62131 |
| IUPAC Name | 2-[(methyldisulfanyl)methyl]furan |
| InChI | InChI=1S/C6H8OS2/c1-8-9-5-6-3-2-4-7-6/h2-4H,5H2,1H3 |
| InChI Key | CLSLQQCDHOZMDT-UHFFFAOYSA-N |
| Canonical SMILES | CSSCC1=CC=CO1 |
| Molecular Formula | C6H8OS2 |
| Wikipedia | furfuryl methyl disulfide |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 160.249 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 3 |
| Complexity | 77.5 |
| CACTVS Substructure Key Fingerprint | A A A D c c B g I A B g A A A A A A A A A A A A A A A A A S A A A A A A A A A A A A A A A A A B g A A A G g Q A A A A A C A S k 0 A K y 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 | 63.7 |
| Monoisotopic Mass | 160.002 |
| Exact Mass | 160.002 |
| XLogP3 | None |
| XLogP3-AA | 1.5 |
| 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+ | 0.9923 |
| Human Intestinal Absorption | HIA+ | 0.9963 |
| Caco-2 Permeability | Caco2+ | 0.6165 |
| P-glycoprotein Substrate | Non-substrate | 0.7149 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8763 |
| Non-inhibitor | 0.9824 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7409 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5194 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8072 |
| CYP450 2D6 Substrate | Non-substrate | 0.8422 |
| CYP450 3A4 Substrate | Non-substrate | 0.6880 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5000 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7433 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8490 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.5389 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9490 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.5706 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.7450 |
| Non-inhibitor | 0.9481 | |
| AMES Toxicity | Non AMES toxic | 0.7469 |
| Carcinogens | Non-carcinogens | 0.6652 |
| Fish Toxicity | Low FHMT | 0.6272 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.7868 |
| Honey Bee Toxicity | High HBT | 0.7729 |
| Biodegradation | Not ready biodegradable | 0.6891 |
| Acute Oral Toxicity | II | 0.5369 |
| Carcinogenicity (Three-class) | Non-required | 0.4102 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.6498 | LogS |
| Caco-2 Permeability | 1.4170 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.6600 | LD50, mol/kg |
| Fish Toxicity | 1.6873 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.4398 | 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