Ethyl propyl disulfide
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
Chemical name | Ethyl propyl disulfide |
CAS number | 30453-31-7 |
COE number | 11478 |
JECFA number | 1694 |
Flavouring type | substances |
FL No. | 12.126 |
Mixture | No |
Purity of the named substance at least 95% unless otherwise specified | |
Reference body | EFSA |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF2D Structure | |
CID | 35349 |
IUPAC Name | 1-(ethyldisulfanyl)propane |
InChI | InChI=1S/C5H12S2/c1-3-5-7-6-4-2/h3-5H2,1-2H3 |
InChI Key | SNGRPWPVGSSZGV-UHFFFAOYSA-N |
Canonical SMILES | CCCSSCC |
Molecular Formula | C5H12S2 |
Wikipedia | ethyl propyl disulfide |
From Pubchem
Computed Properties
Property Name | Property Value |
---|---|
Molecular Weight | 136.271 |
Hydrogen Bond Donor Count | 0 |
Hydrogen Bond Acceptor Count | 2 |
Rotatable Bond Count | 4 |
Complexity | 29.3 |
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 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 | 136.038 |
Exact Mass | 136.038 |
XLogP3 | None |
XLogP3-AA | 2.2 |
Compound Is Canonicalized | True |
Formal Charge | 0 |
Heavy Atom Count | 7 |
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+ | 0.9776 |
Human Intestinal Absorption | HIA+ | 0.9962 |
Caco-2 Permeability | Caco2+ | 0.6708 |
P-glycoprotein Substrate | Non-substrate | 0.7074 |
P-glycoprotein Inhibitor | Non-inhibitor | 0.8604 |
Non-inhibitor | 0.9172 | |
Renal Organic Cation Transporter | Non-inhibitor | 0.8517 |
Distribution | ||
Subcellular localization | Lysosome | 0.5602 |
Metabolism | ||
CYP450 2C9 Substrate | Non-substrate | 0.8894 |
CYP450 2D6 Substrate | Non-substrate | 0.8068 |
CYP450 3A4 Substrate | Non-substrate | 0.7250 |
CYP450 1A2 Inhibitor | Non-inhibitor | 0.7557 |
CYP450 2C9 Inhibitor | Non-inhibitor | 0.8380 |
CYP450 2D6 Inhibitor | Non-inhibitor | 0.8405 |
CYP450 2C19 Inhibitor | Non-inhibitor | 0.8432 |
CYP450 3A4 Inhibitor | Non-inhibitor | 0.8987 |
CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6960 |
Excretion | ||
Toxicity | ||
Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.7427 |
Non-inhibitor | 0.8126 | |
AMES Toxicity | Non AMES toxic | 0.9478 |
Carcinogens | Carcinogens | 0.7252 |
Fish Toxicity | High FHMT | 0.9201 |
Tetrahymena Pyriformis Toxicity | High TPT | 0.9590 |
Honey Bee Toxicity | High HBT | 0.7981 |
Biodegradation | Not ready biodegradable | 0.7968 |
Acute Oral Toxicity | III | 0.7156 |
Carcinogenicity (Three-class) | Non-required | 0.5707 |
From admetSAR
ADMET Predicted Profile --- Regression
Model | Value | Unit |
---|---|---|
Absorption | ||
Aqueous solubility | -3.7251 | LogS |
Caco-2 Permeability | 1.3654 | LogPapp, cm/s |
Distribution | ||
Metabolism | ||
Excretion | ||
Toxicity | ||
Rat Acute Toxicity | 2.1965 | LD50, mol/kg |
Fish Toxicity | 0.2370 | pLC50, mg/L |
Tetrahymena Pyriformis Toxicity | 0.1960 | 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