ALLYL PROPYL DISULFIDE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | ALLYL PROPYL DISULFIDE |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 2179-59-1 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 16591 |
| IUPAC Name | 1-(prop-2-enyldisulfanyl)propane |
| InChI | InChI=1S/C6H12S2/c1-3-5-7-8-6-4-2/h3H,1,4-6H2,2H3 |
| InChI Key | FCSSPCOFDUKHPV-UHFFFAOYSA-N |
| Canonical SMILES | CCCSSCC=C |
| Molecular Formula | C6H12S2 |
| Wikipedia | allyl 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 | 5 |
| Complexity | 52.5 |
| 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 | 2.4 |
| 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+ | 0.9641 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.6519 |
| P-glycoprotein Substrate | Non-substrate | 0.6695 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7678 |
| Non-inhibitor | 0.8783 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8397 |
| Distribution | ||
| Subcellular localization | Plasma membrane | 0.3822 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8664 |
| CYP450 2D6 Substrate | Non-substrate | 0.8231 |
| CYP450 3A4 Substrate | Non-substrate | 0.7502 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6844 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8016 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8730 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7729 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9128 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.5431 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.6125 |
| Non-inhibitor | 0.9145 | |
| AMES Toxicity | Non AMES toxic | 0.9133 |
| Carcinogens | Carcinogens | 0.6893 |
| Fish Toxicity | High FHMT | 0.9960 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9957 |
| Honey Bee Toxicity | High HBT | 0.8310 |
| Biodegradation | Not ready biodegradable | 0.9323 |
| Acute Oral Toxicity | III | 0.8034 |
| Carcinogenicity (Three-class) | Non-required | 0.4940 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.6371 | LogS |
| Caco-2 Permeability | 1.4381 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.2287 | LD50, mol/kg |
| Fish Toxicity | -0.0659 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.9726 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organosulfur compounds |
| Class | Allyl sulfur compounds |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Allyl sulfur compounds |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Allyl sulfur compound - Dialkyldisulfide - Organic disulfide - Sulfenyl compound - Hydrocarbon derivative - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as allyl sulfur compounds. These are compounds containing an allylsulfur group, with the general structure H2C(=CH2)CS. |
From ClassyFire