BUTYL PROPYL DISULFIDE
Relevant Data
Food Additives Approved in the United States
General Information
| CAS number: | 72437-64-0 |
| JECFA number: | 1932 |
| FEMA number: | 4577 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2010 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Specs Code: | N |
| Report: | TRS 960-JECFA 73/124 |
| Tox Monograph: | FAS 64-JECFA 73/255 |
| Specification: | Compendium of FAO food additive specifications |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 522458 |
| IUPAC Name | 1-(propyldisulfanyl)butane |
| InChI | InChI=1S/C7H16S2/c1-3-5-7-9-8-6-4-2/h3-7H2,1-2H3 |
| InChI Key | VITWKRWSBFUVDT-UHFFFAOYSA-N |
| Canonical SMILES | CCCCSSCCC |
| Molecular Formula | C7H16S2 |
| Wikipedia | butyl propyl disulfide |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 164.325 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 6 |
| Complexity | 46.2 |
| CACTVS Substructure Key Fingerprint | A A A D c e 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 | 164.069 |
| Exact Mass | 164.069 |
| XLogP3 | None |
| XLogP3-AA | 3.1 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 9 |
| 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+ | 0.9745 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.6827 |
| P-glycoprotein Substrate | Non-substrate | 0.6470 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8983 |
| Non-inhibitor | 0.9427 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8387 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.5730 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8749 |
| CYP450 2D6 Substrate | Non-substrate | 0.7985 |
| CYP450 3A4 Substrate | Non-substrate | 0.7409 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7222 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8158 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8636 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8177 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9081 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7298 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.7775 |
| Non-inhibitor | 0.8669 | |
| AMES Toxicity | Non AMES toxic | 0.9541 |
| Carcinogens | Carcinogens | 0.7139 |
| Fish Toxicity | High FHMT | 0.9794 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9960 |
| Honey Bee Toxicity | High HBT | 0.8110 |
| Biodegradation | Not ready biodegradable | 0.8210 |
| Acute Oral Toxicity | III | 0.7255 |
| Carcinogenicity (Three-class) | Non-required | 0.6330 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -4.3343 | LogS |
| Caco-2 Permeability | 1.4241 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.1885 | LD50, mol/kg |
| Fish Toxicity | 0.1557 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.8278 | 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