DIISOPROPYL TRISULFIDE
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Synonyms: | 2,6-DIMETHYL-3,4,5-TRITHIAHEPTANE, ISOPROPYL TRISULFIDE, bis(1-METHYLETHYL)TRISULFIDE |
| Chemical Names: | bis(1-METHYLETHYL)TRISULFIDE |
| CAS number: | 5943-34-0 |
| JECFA number: | 1300 |
| FEMA number: | 3968 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2008 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Meeting: | 69 |
| Specs Code: | S |
| Report: | RS 952-JECFA 69/150 |
| Tox Monograph: | FAS 60-JECFA 69/628 |
| Specification: | FAO JECFA Monographs 5/136 |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 80046 |
| IUPAC Name | 2-(propan-2-yltrisulfanyl)propane |
| InChI | InChI=1S/C6H14S3/c1-5(2)7-9-8-6(3)4/h5-6H,1-4H3 |
| InChI Key | WUZSBMCRYUJOEU-UHFFFAOYSA-N |
| Canonical SMILES | CC(C)SSSC(C)C |
| Molecular Formula | C6H14S3 |
| Wikipedia | diisopropyl trisulfide |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 182.358 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 4 |
| Complexity | 53.3 |
| CACTVS Substructure Key Fingerprint | A A A D c c B g 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 A 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 E Q A C C 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 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 A A A A A A A A A A = = |
| Topological Polar Surface Area | 75.9 |
| Monoisotopic Mass | 182.026 |
| Exact Mass | 182.026 |
| XLogP3 | None |
| XLogP3-AA | 2.9 |
| 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+ | 0.9783 |
| Human Intestinal Absorption | HIA+ | 0.9939 |
| Caco-2 Permeability | Caco2+ | 0.5569 |
| P-glycoprotein Substrate | Non-substrate | 0.8322 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9372 |
| Non-inhibitor | 0.9951 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9454 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.4784 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7407 |
| CYP450 2D6 Substrate | Non-substrate | 0.8213 |
| CYP450 3A4 Substrate | Non-substrate | 0.6967 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7243 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7187 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8914 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8019 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8879 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7276 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9684 |
| Non-inhibitor | 0.9376 | |
| AMES Toxicity | Non AMES toxic | 0.8144 |
| Carcinogens | Carcinogens | 0.7286 |
| Fish Toxicity | High FHMT | 0.8525 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.6729 |
| Honey Bee Toxicity | High HBT | 0.9006 |
| Biodegradation | Not ready biodegradable | 0.6372 |
| Acute Oral Toxicity | II | 0.5521 |
| Carcinogenicity (Three-class) | Non-required | 0.5654 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.0039 | LogS |
| Caco-2 Permeability | 1.5090 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.2986 | LD50, mol/kg |
| Fish Toxicity | 0.8703 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.4606 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organosulfur compounds |
| Class | Organic trisulfides |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Organic trisulfides |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Organic trisulfide - Sulfenyl compound - Hydrocarbon derivative - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as organic trisulfides. These are organosulfur compounds with the general formula RSSSR' (R,R'=alkyl, aryl). |
From ClassyFire