PHENYL DISULFIDE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | PHENYL DISULFIDE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 882-33-7 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 13436 |
| IUPAC Name | (phenyldisulfanyl)benzene |
| InChI | InChI=1S/C12H10S2/c1-3-7-11(8-4-1)13-14-12-9-5-2-6-10-12/h1-10H |
| InChI Key | GUUVPOWQJOLRAS-UHFFFAOYSA-N |
| Canonical SMILES | C1=CC=C(C=C1)SSC2=CC=CC=C2 |
| Molecular Formula | C12H10S2 |
| Wikipedia | diphenyl disulfide |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 218.332 |
| 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 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 C A C A U A A w 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 | 218.022 |
| Exact Mass | 218.022 |
| 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+ | 0.9852 |
| Human Intestinal Absorption | HIA+ | 0.9931 |
| Caco-2 Permeability | Caco2+ | 0.7056 |
| P-glycoprotein Substrate | Non-substrate | 0.8165 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9046 |
| Non-inhibitor | 0.9835 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7952 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.4231 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7823 |
| CYP450 2D6 Substrate | Non-substrate | 0.8541 |
| CYP450 3A4 Substrate | Non-substrate | 0.7880 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.7234 |
| CYP450 2C9 Inhibitor | Inhibitor | 0.8653 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8428 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.7139 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.6088 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.9262 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9658 |
| Non-inhibitor | 0.9195 | |
| AMES Toxicity | Non AMES toxic | 0.7958 |
| Carcinogens | Non-carcinogens | 0.5561 |
| Fish Toxicity | High FHMT | 0.9820 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9718 |
| Honey Bee Toxicity | High HBT | 0.8164 |
| Biodegradation | Not ready biodegradable | 0.8986 |
| Acute Oral Toxicity | III | 0.8152 |
| Carcinogenicity (Three-class) | Non-required | 0.4679 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -4.4913 | LogS |
| Caco-2 Permeability | 2.0152 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.6458 | LD50, mol/kg |
| Fish Toxicity | 0.3688 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.3148 | 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