TRITHIOACETONE
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Chemical Names: | 2,2,4,4,6,6-HEXAMETHYL-1,3,5-TRITHIANE |
| CAS number: | 828-26-2 |
| COE number: | 2334 |
| JECFA number: | 543 |
| FEMA number: | 3475 |
| 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 9/FNP 52 Add.9/120 (2001) |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 13233 |
| IUPAC Name | 2,2,4,4,6,6-hexamethyl-1,3,5-trithiane |
| InChI | InChI=1S/C9H18S3/c1-7(2)10-8(3,4)12-9(5,6)11-7/h1-6H3 |
| InChI Key | NBNWHQAWKFYFKI-UHFFFAOYSA-N |
| Canonical SMILES | CC1(SC(SC(S1)(C)C)(C)C)C |
| Molecular Formula | C9H18S3 |
| Wikipedia | trithioacetone |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 222.423 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 0 |
| Complexity | 131.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B w A 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 A Q A A A A A C A C A Q A A C A A A A A A g A A A A A A A A A A Q A A A B 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 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 | 75.9 |
| Monoisotopic Mass | 222.057 |
| Exact Mass | 222.057 |
| XLogP3 | None |
| XLogP3-AA | 4.1 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| 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+ | 0.9667 |
| Human Intestinal Absorption | HIA+ | 0.9454 |
| Caco-2 Permeability | Caco2+ | 0.6657 |
| P-glycoprotein Substrate | Non-substrate | 0.7077 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9171 |
| Non-inhibitor | 0.9703 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9211 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5722 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7636 |
| CYP450 2D6 Substrate | Non-substrate | 0.8132 |
| CYP450 3A4 Substrate | Non-substrate | 0.6926 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7021 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7932 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8783 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8070 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8861 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7324 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9948 |
| Non-inhibitor | 0.9359 | |
| AMES Toxicity | Non AMES toxic | 0.9202 |
| Carcinogens | Non-carcinogens | 0.7496 |
| Fish Toxicity | Low FHMT | 0.6407 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.7055 |
| Honey Bee Toxicity | High HBT | 0.8353 |
| Biodegradation | Not ready biodegradable | 0.9755 |
| Acute Oral Toxicity | III | 0.6439 |
| Carcinogenicity (Three-class) | Non-required | 0.5319 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.4353 | LogS |
| Caco-2 Permeability | 1.7756 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.5818 | LD50, mol/kg |
| Fish Toxicity | 1.7879 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.3548 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organosulfur compounds |
| Class | Thioacetals |
| Subclass | Dithioacetals |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Dithioketals |
| Alternative Parents | |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Substituents | Dithioketal - Trithiane - Organoheterocyclic compound - Dialkylthioether - Thioether - Hydrocarbon derivative - Aliphatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as dithioketals. These are compounds containing a dithioketal functional group with the general structure R2C(SR')2 with R, R' = organyl. |
From ClassyFire