2,5-DIHYDROXY-1,4-DITHIANE
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Synonyms: | p-DIATHANE-2,5-DIOL, MERCAPTOACETALDEHYDE DIMER |
| Chemical Names: | 2,5-DIHYDROXY-1,4-DITHIANE |
| CAS number: | 40018-26-6 |
| JECFA number: | 550 |
| FEMA number: | 3826 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 1999 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Report: | TRS 896-JECFA 53/32 |
| Tox Monograph: | FAS 44-JECFA 53/125 |
| Specification: | COMPENDIUM ADDENDUM 7/FNP 52 Add.7/122 |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 98330 |
| IUPAC Name | 1,4-dithiane-2,5-diol |
| InChI | InChI=1S/C4H8O2S2/c5-3-1-7-4(6)2-8-3/h3-6H,1-2H2 |
| InChI Key | YUIOPHXTILULQC-UHFFFAOYSA-N |
| Canonical SMILES | C1C(SCC(S1)O)O |
| Molecular Formula | C4H8O2S2 |
| Wikipedia | 2,5-dihydroxy-1,4-dithiane |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 152.226 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 0 |
| Complexity | 68.4 |
| CACTVS Substructure Key Fingerprint | A A A D c c B g M A B g A A A A A A A A A A A A A A A A A A A A A A A k A A A A A A A A A A A A A A A A G g Q A C A A A A A C k w A K A A A A A A g g A A A A A A A A A A A A A A B A A A A A A A A A A E A A A A A A A A A A A A A A g 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 A A A A = = |
| Topological Polar Surface Area | 91.1 |
| Monoisotopic Mass | 151.997 |
| Exact Mass | 151.997 |
| XLogP3 | None |
| XLogP3-AA | 0.3 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 8 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 2 |
| 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+ | 0.7729 |
| Human Intestinal Absorption | HIA+ | 0.9618 |
| Caco-2 Permeability | Caco2+ | 0.5414 |
| P-glycoprotein Substrate | Non-substrate | 0.5892 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9632 |
| Non-inhibitor | 1.0000 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8886 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7897 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8189 |
| CYP450 2D6 Substrate | Non-substrate | 0.8456 |
| CYP450 3A4 Substrate | Non-substrate | 0.7822 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8586 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9274 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9235 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8657 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9800 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9683 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9705 |
| Non-inhibitor | 0.9382 | |
| AMES Toxicity | Non AMES toxic | 0.8336 |
| Carcinogens | Non-carcinogens | 0.8946 |
| Fish Toxicity | Low FHMT | 0.9255 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.7755 |
| Honey Bee Toxicity | High HBT | 0.7369 |
| Biodegradation | Not ready biodegradable | 0.9065 |
| Acute Oral Toxicity | III | 0.6058 |
| Carcinogenicity (Three-class) | Non-required | 0.5935 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.6357 | LogS |
| Caco-2 Permeability | 1.3575 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.0908 | LD50, mol/kg |
| Fish Toxicity | 3.4501 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.6644 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Dithianes |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Dithianes |
| Alternative Parents | |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Substituents | 1,4-dithiane - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aliphatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as dithianes. These are compounds containing a dithiane moiety, which is composed of a cyclohexane core structure wherein two methylene units are replaced by sulfur centres. |
From ClassyFire