ETHYL PROPYL DISULFIDE
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Synonyms: | 3,4-DITHIAHEPTANE, 1-ETHYLDISULFANYL-PROPANE |
| CAS number: | 30453-31-7 |
| JECFA number: | 1694 |
| FEMA number: | 4041 |
| 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 | 35349 |
| IUPAC Name | 1-(ethyldisulfanyl)propane |
| InChI | InChI=1S/C5H12S2/c1-3-5-7-6-4-2/h3-5H2,1-2H3 |
| InChI Key | SNGRPWPVGSSZGV-UHFFFAOYSA-N |
| Canonical SMILES | CCCSSCC |
| Molecular Formula | C5H12S2 |
| Wikipedia | ethyl propyl disulfide |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 136.271 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 4 |
| Complexity | 29.3 |
| 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 | 50.6 |
| Monoisotopic Mass | 136.038 |
| Exact Mass | 136.038 |
| XLogP3 | None |
| XLogP3-AA | 2.2 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 7 |
| 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+ | 0.9776 |
| Human Intestinal Absorption | HIA+ | 0.9962 |
| Caco-2 Permeability | Caco2+ | 0.6708 |
| P-glycoprotein Substrate | Non-substrate | 0.7074 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8604 |
| Non-inhibitor | 0.9172 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8517 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.5602 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8894 |
| CYP450 2D6 Substrate | Non-substrate | 0.8068 |
| CYP450 3A4 Substrate | Non-substrate | 0.7250 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7557 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8380 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8405 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8432 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8987 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6960 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.7427 |
| Non-inhibitor | 0.8126 | |
| AMES Toxicity | Non AMES toxic | 0.9478 |
| Carcinogens | Carcinogens | 0.7252 |
| Fish Toxicity | High FHMT | 0.9201 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9590 |
| Honey Bee Toxicity | High HBT | 0.7981 |
| Biodegradation | Not ready biodegradable | 0.7968 |
| Acute Oral Toxicity | III | 0.7156 |
| Carcinogenicity (Three-class) | Non-required | 0.5707 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.7251 | LogS |
| Caco-2 Permeability | 1.3654 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.1965 | LD50, mol/kg |
| Fish Toxicity | 0.2370 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.1960 | 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