1,3-PROPANEDITHIOL
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Synonyms: | 1,3-DIMERCAPTOPROPANE, TRIMETHYLENE DIMERCAPTAN |
| Chemical Names: | 1,3-PROPANEDITHIOL |
| CAS number: | 109-80-8 |
| COE number: | 11929 |
| JECFA number: | 535 |
| FEMA number: | 3588 |
| 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.7/120 |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 8013 |
| IUPAC Name | propane-1,3-dithiol |
| InChI | InChI=1S/C3H8S2/c4-2-1-3-5/h4-5H,1-3H2 |
| InChI Key | ZJLMKPKYJBQJNH-UHFFFAOYSA-N |
| Canonical SMILES | C(CS)CS |
| Molecular Formula | C3H8S2 |
| Wikipedia | 1,3-propane dithiol |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 108.217 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 2 |
| Complexity | 12.4 |
| CACTVS Substructure Key Fingerprint | A A A D c c B A 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 A A A A A A A Q 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 | 2.0 |
| Monoisotopic Mass | 108.007 |
| Exact Mass | 108.007 |
| XLogP3 | None |
| XLogP3-AA | 1.2 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 5 |
| 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+ | 0.8892 |
| Human Intestinal Absorption | HIA+ | 0.9729 |
| Caco-2 Permeability | Caco2+ | 0.6819 |
| P-glycoprotein Substrate | Non-substrate | 0.7735 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9207 |
| Non-inhibitor | 0.8697 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8584 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.7343 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8523 |
| CYP450 2D6 Substrate | Non-substrate | 0.7628 |
| CYP450 3A4 Substrate | Non-substrate | 0.8093 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5630 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8358 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9232 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8461 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9695 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6568 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9015 |
| Non-inhibitor | 0.9119 | |
| AMES Toxicity | Non AMES toxic | 0.8145 |
| Carcinogens | Non-carcinogens | 0.5638 |
| Fish Toxicity | Low FHMT | 0.6822 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.9172 |
| Honey Bee Toxicity | High HBT | 0.7907 |
| Biodegradation | Not ready biodegradable | 0.7674 |
| Acute Oral Toxicity | II | 0.7135 |
| Carcinogenicity (Three-class) | Non-required | 0.4852 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.8758 | LogS |
| Caco-2 Permeability | 1.3350 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.7907 | LD50, mol/kg |
| Fish Toxicity | 2.5124 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.3744 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organosulfur compounds |
| Class | Thiols |
| Subclass | Alkylthiols |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Alkylthiols |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Alkylthiol - Hydrocarbon derivative - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as alkylthiols. These are organic compounds containing the thiol functional group linked to an alkyl chain. |
From ClassyFire