DI-sec-BUTYL DISULFIDE
Relevant Data
Food Additives Approved in the United States
General Information
| CAS number: | 5943-30-6 |
| JECFA number: | 1933 |
| FEMA number: | 4578 |
| 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 | 94314 |
| IUPAC Name | 2-(butan-2-yldisulfanyl)butane |
| InChI | InChI=1S/C8H18S2/c1-5-7(3)9-10-8(4)6-2/h7-8H,5-6H2,1-4H3 |
| InChI Key | QTWKINKGAHTPFJ-UHFFFAOYSA-N |
| Canonical SMILES | CCC(C)SSC(C)CC |
| Molecular Formula | C8H18S2 |
| Wikipedia | di-sec-butyl disulfide |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 178.352 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 5 |
| Complexity | 63.7 |
| CACTVS Substructure Key Fingerprint | A A A D c e B w 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 | 178.085 |
| Exact Mass | 178.085 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 10 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 2 |
| 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+ | 0.9836 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.6371 |
| P-glycoprotein Substrate | Non-substrate | 0.8136 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8975 |
| Non-inhibitor | 0.9677 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9489 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.5320 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8194 |
| CYP450 2D6 Substrate | Non-substrate | 0.8316 |
| CYP450 3A4 Substrate | Non-substrate | 0.7453 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6654 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.6941 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8369 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7956 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.7096 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6032 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9544 |
| Non-inhibitor | 0.9255 | |
| AMES Toxicity | Non AMES toxic | 0.9349 |
| Carcinogens | Carcinogens | 0.8036 |
| Fish Toxicity | High FHMT | 0.9171 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.6541 |
| Honey Bee Toxicity | High HBT | 0.9034 |
| Biodegradation | Not ready biodegradable | 0.6113 |
| Acute Oral Toxicity | III | 0.6073 |
| Carcinogenicity (Three-class) | Non-required | 0.5462 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.5507 | LogS |
| Caco-2 Permeability | 1.6193 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.2307 | LD50, mol/kg |
| Fish Toxicity | 0.8006 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.6308 | 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