PROPYL PROPANE THIOSULFONATE
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| CAS number: | 1113-13-9 |
| JECFA number: | 1702 |
| FEMA number: | 4263 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2007 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Report: | TRS 947-JECFA68/ |
| Tox Monograph: | FAS 59-JECFA68/ |
| Specification: | FAO JECFA Monographs 4-JECFA 68/ . N |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 529388 |
| IUPAC Name | 1-propylsulfonylsulfanylpropane |
| InChI | InChI=1S/C6H14O2S2/c1-3-5-9-10(7,8)6-4-2/h3-6H2,1-2H3 |
| InChI Key | OUIASSQOLAEHIR-UHFFFAOYSA-N |
| Canonical SMILES | CCCSS(=O)(=O)CCC |
| Molecular Formula | C6H14O2S2 |
| Wikipedia | propyl propane thiosulfonate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 182.296 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 5 |
| Complexity | 155.0 |
| 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 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 I A A A A A A H 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 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 | 67.8 |
| Monoisotopic Mass | 182.044 |
| Exact Mass | 182.044 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 10 |
| 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+ | 0.9661 |
| Human Intestinal Absorption | HIA+ | 0.9968 |
| Caco-2 Permeability | Caco2- | 0.5476 |
| P-glycoprotein Substrate | Non-substrate | 0.7902 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8000 |
| Non-inhibitor | 0.9737 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9126 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.3572 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7937 |
| CYP450 2D6 Substrate | Non-substrate | 0.8305 |
| CYP450 3A4 Substrate | Non-substrate | 0.6336 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7987 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7386 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9042 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6815 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9502 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7765 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.5722 |
| Non-inhibitor | 0.8374 | |
| AMES Toxicity | Non AMES toxic | 0.6921 |
| Carcinogens | Carcinogens | 0.6986 |
| Fish Toxicity | High FHMT | 0.7169 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9164 |
| Honey Bee Toxicity | High HBT | 0.7942 |
| Biodegradation | Ready biodegradable | 0.8243 |
| Acute Oral Toxicity | II | 0.4880 |
| Carcinogenicity (Three-class) | Non-required | 0.6642 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.5063 | LogS |
| Caco-2 Permeability | 0.8697 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.7105 | LD50, mol/kg |
| Fish Toxicity | 1.8334 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.2750 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organosulfur compounds |
| Class | Sulfonyls |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Sulfonyls |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Sulfonyl - Sulfenyl compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as sulfonyls. These are compounds containing the sulfonyl group, with the general structure RS(=O)2R' ( R,R' must not be H). |
From ClassyFire