METHYL PHENYL DISULFIDE
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Synonyms: | PHENYL METHYL DISULFIDE |
| Chemical Names: | METHYL PHENYL DISULFIDE |
| CAS number: | 14173-25-2 |
| JECFA number: | 576 |
| FEMA number: | 3872 |
| 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 7/FNP 52 Add.7/124 |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 84234 |
| IUPAC Name | (methyldisulfanyl)benzene |
| InChI | InChI=1S/C7H8S2/c1-8-9-7-5-3-2-4-6-7/h2-6H,1H3 |
| InChI Key | LMSQHVXHZCNJEP-UHFFFAOYSA-N |
| Canonical SMILES | CSSC1=CC=CC=C1 |
| Molecular Formula | C7H8S2 |
| Wikipedia | methyl phenyl disulfide |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 156.261 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 2 |
| Complexity | 67.3 |
| 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 w A A A A A A A A A A A B A A A A G A Q A A A A A C A C A U A C y A Y A A A A C A A C B C A A A G A A A g A A A I i B g 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 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 | 156.007 |
| Exact Mass | 156.007 |
| XLogP3 | None |
| XLogP3-AA | 2.5 |
| 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+ | 0.9765 |
| Human Intestinal Absorption | HIA+ | 0.9915 |
| Caco-2 Permeability | Caco2+ | 0.6877 |
| P-glycoprotein Substrate | Non-substrate | 0.8018 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9553 |
| Non-inhibitor | 0.9887 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8368 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.5249 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7704 |
| CYP450 2D6 Substrate | Non-substrate | 0.8530 |
| CYP450 3A4 Substrate | Non-substrate | 0.7711 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5648 |
| CYP450 2C9 Inhibitor | Inhibitor | 0.6234 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8746 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.5633 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8038 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.6264 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9587 |
| Non-inhibitor | 0.9610 | |
| AMES Toxicity | Non AMES toxic | 0.9237 |
| Carcinogens | Non-carcinogens | 0.6098 |
| Fish Toxicity | High FHMT | 0.9061 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8857 |
| Honey Bee Toxicity | High HBT | 0.8279 |
| Biodegradation | Not ready biodegradable | 0.8178 |
| Acute Oral Toxicity | III | 0.6012 |
| Carcinogenicity (Three-class) | Non-required | 0.5511 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.8570 | LogS |
| Caco-2 Permeability | 1.9634 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.5720 | LD50, mol/kg |
| Fish Toxicity | 1.4009 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.1307 | 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 - 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