DIISOAMYL TRISULFIDE
Relevant Data
Food Additives Approved in the United States
General Information
| CAS number: | 955371-64-9 |
| JECFA number: | 1934 |
| FEMA number: | 4580 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2010 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Specs Code: | N |
| Report: | TRS 960-JECFA 73/124 |
| Tox Monograph: | FAS 64-JECFA 73/255 |
| Specification: | Compendium of FAo food additive specifications |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 15667721 |
| IUPAC Name | 3-methyl-1-(3-methylbutyltrisulfanyl)butane |
| InChI | InChI=1S/C10H22S3/c1-9(2)5-7-11-13-12-8-6-10(3)4/h9-10H,5-8H2,1-4H3 |
| InChI Key | JTXFQKUKJPXFNH-UHFFFAOYSA-N |
| Canonical SMILES | CC(C)CCSSSCCC(C)C |
| Molecular Formula | C10H22S3 |
| Wikipedia | diisoamyl trisulfide |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 238.466 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 8 |
| Complexity | 90.3 |
| 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 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 D Q 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 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 = = |
| Topological Polar Surface Area | 75.9 |
| Monoisotopic Mass | 238.088 |
| Exact Mass | 238.088 |
| XLogP3 | None |
| XLogP3-AA | 4.7 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| 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+ | 0.9724 |
| Human Intestinal Absorption | HIA+ | 0.9926 |
| Caco-2 Permeability | Caco2+ | 0.5906 |
| P-glycoprotein Substrate | Non-substrate | 0.7159 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8976 |
| Non-inhibitor | 0.9396 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8435 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.4393 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7983 |
| CYP450 2D6 Substrate | Non-substrate | 0.7886 |
| CYP450 3A4 Substrate | Non-substrate | 0.6467 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8057 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8372 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9002 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8407 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9653 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8730 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8083 |
| Non-inhibitor | 0.9027 | |
| AMES Toxicity | Non AMES toxic | 0.8047 |
| Carcinogens | Carcinogens | 0.6962 |
| Fish Toxicity | High FHMT | 0.9671 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9800 |
| Honey Bee Toxicity | High HBT | 0.8290 |
| Biodegradation | Not ready biodegradable | 0.8344 |
| Acute Oral Toxicity | III | 0.7503 |
| Carcinogenicity (Three-class) | Non-required | 0.5924 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -4.5989 | LogS |
| Caco-2 Permeability | 1.4181 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.3552 | LD50, mol/kg |
| Fish Toxicity | 0.4259 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.7174 | 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