DICYCLOHEXYL DISULFIDE
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Chemical Names: | DICYCLOHEXYL DISULFIDE |
| CAS number: | 2550-40-5 |
| COE number: | 2320 |
| JECFA number: | 575 |
| FEMA number: | 3448 |
| 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 8/FNP 52 Add.8/154 (2000) |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 17356 |
| IUPAC Name | (cyclohexyldisulfanyl)cyclohexane |
| InChI | InChI=1S/C12H22S2/c1-3-7-11(8-4-1)13-14-12-9-5-2-6-10-12/h11-12H,1-10H2 |
| InChI Key | ODHAQPXNQDBHSH-UHFFFAOYSA-N |
| Canonical SMILES | C1CCC(CC1)SSC2CCCCC2 |
| Molecular Formula | C12H22S2 |
| Wikipedia | dicyclohexyl disulfide |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 230.428 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 3 |
| Complexity | 128.0 |
| 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 w Y 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 A A A A A A A A A A A A A A A A A A A A A A A A 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 A A E A A A A A A A A A A A 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 | 230.116 |
| Exact Mass | 230.116 |
| XLogP3 | None |
| XLogP3-AA | 4.5 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| 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+ | 0.9770 |
| Human Intestinal Absorption | HIA+ | 0.9818 |
| Caco-2 Permeability | Caco2+ | 0.6350 |
| P-glycoprotein Substrate | Non-substrate | 0.8070 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8856 |
| Non-inhibitor | 0.9600 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7183 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.3664 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8222 |
| CYP450 2D6 Substrate | Non-substrate | 0.8130 |
| CYP450 3A4 Substrate | Non-substrate | 0.7661 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5625 |
| CYP450 2C9 Inhibitor | Inhibitor | 0.5270 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8692 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.5839 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.7191 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.8436 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8661 |
| Non-inhibitor | 0.8559 | |
| AMES Toxicity | Non AMES toxic | 0.7899 |
| Carcinogens | Non-carcinogens | 0.6913 |
| Fish Toxicity | High FHMT | 0.9841 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9487 |
| Honey Bee Toxicity | High HBT | 0.8202 |
| Biodegradation | Not ready biodegradable | 0.8714 |
| Acute Oral Toxicity | III | 0.6474 |
| Carcinogenicity (Three-class) | Non-required | 0.5096 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -4.3491 | LogS |
| Caco-2 Permeability | 1.7614 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.5039 | LD50, mol/kg |
| Fish Toxicity | 0.1461 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.6176 | 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 homomonocyclic compounds |
| Substituents | Dialkyldisulfide - Sulfenyl compound - Hydrocarbon derivative - Aliphatic homomonocyclic 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