PROPENYL PROPYL DISULFIDE
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Synonyms: | PROPYL PROPENYL DISULFIDE |
| Chemical Names: | 1-PROPENYL PROPYL DISULFIDE |
| CAS number: | 5905-46-4 |
| COE number: | 11699 |
| JECFA number: | 570 |
| FEMA number: | 3227 |
| 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 12/FNP 52 Add. 12/70 (2004) |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 529904 |
| IUPAC Name | 1-(prop-1-enyldisulfanyl)propane |
| InChI | InChI=1S/C6H12S2/c1-3-5-7-8-6-4-2/h3,5H,4,6H2,1-2H3 |
| InChI Key | AAPBYIVJOWCMGH-UHFFFAOYSA-N |
| Canonical SMILES | CCCSSC=CC |
| Molecular Formula | C6H12S2 |
| Wikipedia | (1E)-propenyl propyl disulfide |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 148.282 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 4 |
| Complexity | 59.5 |
| 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 C A A C B C 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 Q 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 | 50.6 |
| Monoisotopic Mass | 148.038 |
| Exact Mass | 148.038 |
| XLogP3 | None |
| XLogP3-AA | 2.5 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 8 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 1 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9855 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.7258 |
| P-glycoprotein Substrate | Non-substrate | 0.7556 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8637 |
| Non-inhibitor | 0.9436 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8930 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.4061 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8487 |
| CYP450 2D6 Substrate | Non-substrate | 0.8262 |
| CYP450 3A4 Substrate | Non-substrate | 0.6905 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6507 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8083 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8588 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8018 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8671 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.5673 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8555 |
| Non-inhibitor | 0.9399 | |
| AMES Toxicity | Non AMES toxic | 0.7714 |
| Carcinogens | Carcinogens | 0.7419 |
| Fish Toxicity | High FHMT | 0.8830 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9677 |
| Honey Bee Toxicity | High HBT | 0.8571 |
| Biodegradation | Not ready biodegradable | 0.7392 |
| Acute Oral Toxicity | III | 0.7818 |
| Carcinogenicity (Three-class) | Non-required | 0.5488 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.7443 | LogS |
| Caco-2 Permeability | 1.7167 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.2475 | LD50, mol/kg |
| Fish Toxicity | 1.0079 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.1120 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organosulfur compounds |
| Class | Organic disulfides |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Organic disulfides |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Organic disulfide - Sulfenyl compound - Hydrocarbon derivative - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as organic disulfides. These are organosulfur compounds with the general formula RSSR' (R,R' = alkyl, aryl). |
From ClassyFire