PROPYL DISULFIDE
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Synonyms: | DI-n-PROPYL DISULFIDE |
| Chemical Names: | DIPROPYL DISULFIDE |
| CAS number: | 629-19-6 |
| COE number: | 540 |
| JECFA number: | 566 |
| FEMA number: | 3228 |
| 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 10/FNP 52 Add.10/40 (2002) |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 12377 |
| IUPAC Name | 1-(propyldisulfanyl)propane |
| InChI | InChI=1S/C6H14S2/c1-3-5-7-8-6-4-2/h3-6H2,1-2H3 |
| InChI Key | ALVPFGSHPUPROW-UHFFFAOYSA-N |
| Canonical SMILES | CCCSSCCC |
| Molecular Formula | C6H14S2 |
| Wikipedia | propyl disulfide |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 150.298 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 5 |
| Complexity | 31.5 |
| 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 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 | 50.6 |
| Monoisotopic Mass | 150.054 |
| Exact Mass | 150.054 |
| XLogP3 | None |
| XLogP3-AA | 2.7 |
| 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 | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9700 |
| Human Intestinal Absorption | HIA+ | 0.9973 |
| Caco-2 Permeability | Caco2+ | 0.6807 |
| P-glycoprotein Substrate | Non-substrate | 0.7084 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8864 |
| Non-inhibitor | 0.9279 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8582 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.4951 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8840 |
| CYP450 2D6 Substrate | Non-substrate | 0.8126 |
| CYP450 3A4 Substrate | Non-substrate | 0.7459 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7570 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8208 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8557 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8227 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8980 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6886 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.7349 |
| Non-inhibitor | 0.8763 | |
| AMES Toxicity | Non AMES toxic | 0.9315 |
| Carcinogens | Carcinogens | 0.7330 |
| Fish Toxicity | High FHMT | 0.9434 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9853 |
| Honey Bee Toxicity | High HBT | 0.8163 |
| Biodegradation | Not ready biodegradable | 0.8330 |
| Acute Oral Toxicity | III | 0.7024 |
| Carcinogenicity (Three-class) | Non-required | 0.5670 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.6448 | LogS |
| Caco-2 Permeability | 1.4474 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.1747 | LD50, mol/kg |
| Fish Toxicity | 0.5430 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.2805 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organosulfur compounds |
| Class | Organic disulfides |
| Subclass | Dialkyldisulfides |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Dialkyldisulfides |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Dialkyldisulfide - Sulfenyl compound - Hydrocarbon derivative - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as dialkyldisulfides. These are organic compounds containing a disulfide group R-SS-R' where R and R' are both alkyl groups. |
From ClassyFire