Dibenzyl disulfide
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | Dibenzyl disulfide |
| CAS number | 150-60-7 |
| JECFA number | 579 |
| Flavouring type | substances |
| FL No. | 12.081 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified | |
| Reference body | JECFA |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 9012 |
| IUPAC Name | (benzyldisulfanyl)methylbenzene |
| InChI | InChI=1S/C14H14S2/c1-3-7-13(8-4-1)11-15-16-12-14-9-5-2-6-10-14/h1-10H,11-12H2 |
| InChI Key | GVPWHKZIJBODOX-UHFFFAOYSA-N |
| Canonical SMILES | C1=CC=C(C=C1)CSSCC2=CC=CC=C2 |
| Molecular Formula | C14H14S2 |
| Wikipedia | benzyl disulfide |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 246.386 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 5 |
| Complexity | 150.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c 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 B Q A A A G A Q A A A A A D A C E W A C w A I A A A A C A A i B C A A A C A A A g A A A I i A A A A I g I I C K A E R C A I A A g g A A I i A c A g A A O A A A A A A 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 | 246.054 |
| Exact Mass | 246.054 |
| XLogP3 | None |
| XLogP3-AA | 3.9 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| 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+ | 0.9818 |
| Human Intestinal Absorption | HIA+ | 0.9960 |
| Caco-2 Permeability | Caco2+ | 0.7255 |
| P-glycoprotein Substrate | Non-substrate | 0.6988 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8983 |
| Non-inhibitor | 0.9808 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.6852 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5781 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8365 |
| CYP450 2D6 Substrate | Non-substrate | 0.8638 |
| CYP450 3A4 Substrate | Non-substrate | 0.7927 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.7489 |
| CYP450 2C9 Inhibitor | Inhibitor | 0.7794 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.7138 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.8215 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.5877 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.9177 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8043 |
| Non-inhibitor | 0.8527 | |
| AMES Toxicity | AMES toxic | 0.6634 |
| Carcinogens | Carcinogens | 0.5065 |
| Fish Toxicity | High FHMT | 0.9869 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9979 |
| Honey Bee Toxicity | High HBT | 0.7741 |
| Biodegradation | Not ready biodegradable | 0.9822 |
| Acute Oral Toxicity | III | 0.5464 |
| Carcinogenicity (Three-class) | Non-required | 0.4258 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -4.2431 | LogS |
| Caco-2 Permeability | 1.8635 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.4225 | LD50, mol/kg |
| Fish Toxicity | 0.0655 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.3517 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzene and substituted derivatives |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Monocyclic benzene moiety - Dialkyldisulfide - Organic disulfide - Sulfenyl compound - Hydrocarbon derivative - Organosulfur compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. |
From ClassyFire