bis-(2-Methyl-3-furyl) tetrasulfide
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | bis-(2-Methyl-3-furyl) tetrasulfide |
| CAS number | 28588-76-3 |
| COE number | 724 |
| JECFA number | 1068 |
| Flavouring type | substances |
| FL No. | 13.017 |
| 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 | 24832089 |
| IUPAC Name | 2-methyl-3-[(2-methylfuran-3-yl)tetrasulfanyl]furan |
| InChI | InChI=1S/C10H10O2S4/c1-7-9(3-5-11-7)13-15-16-14-10-4-6-12-8(10)2/h3-6H,1-2H3 |
| InChI Key | WCQMHJWTXQMUQE-UHFFFAOYSA-N |
| Canonical SMILES | CC1=C(C=CO1)SSSSC2=C(OC=C2)C |
| Molecular Formula | C10H10O2S4 |
| Wikipedia | bis(2-methyl-3-furyl) tetrasulfide |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 290.428 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 5 |
| Complexity | 195.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B w M A B w 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 g 0 A I y B Y A A B E C I A K h S g A A G C A A k I A A I i B s G C M g M J j K E N B 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 | 128.0 |
| Monoisotopic Mass | 289.956 |
| Exact Mass | 289.956 |
| 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+ | 0.9908 |
| Human Intestinal Absorption | HIA+ | 0.9928 |
| Caco-2 Permeability | Caco2+ | 0.5429 |
| P-glycoprotein Substrate | Non-substrate | 0.8121 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7318 |
| Non-inhibitor | 0.9648 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8795 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5963 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7513 |
| CYP450 2D6 Substrate | Non-substrate | 0.8189 |
| CYP450 3A4 Substrate | Non-substrate | 0.7135 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5694 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.5663 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8661 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.5897 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8783 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.7976 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9292 |
| Non-inhibitor | 0.9308 | |
| AMES Toxicity | Non AMES toxic | 0.7520 |
| Carcinogens | Non-carcinogens | 0.6621 |
| Fish Toxicity | Low FHMT | 0.7124 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.6605 |
| Honey Bee Toxicity | High HBT | 0.7420 |
| Biodegradation | Not ready biodegradable | 0.6107 |
| Acute Oral Toxicity | III | 0.4519 |
| Carcinogenicity (Three-class) | Non-required | 0.4235 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.7668 | LogS |
| Caco-2 Permeability | 1.5154 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.6079 | LD50, mol/kg |
| Fish Toxicity | 1.5537 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.3476 | 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 - 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