2-(MERCAPTOMETHYL)PYRAZINE
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Synonyms: | PYRAZINYLMETHYL MERCAPTAN |
| Chemical Names: | PYRAZINEMETHANETHIOL |
| CAS number: | 59021-02-2 |
| COE number: | 11502 |
| JECFA number: | 794 |
| FEMA number: | 3299 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2001 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Report: | TRS 909-JECFA 57/51 |
| Tox Monograph: | FAS 48-JECFA 57/135 |
| Specification: | COMPENDIUM ADDENDUM 9/FNP 52 Add.9/132 |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 62145 |
| IUPAC Name | pyrazin-2-ylmethanethiol |
| InChI | InChI=1S/C5H6N2S/c8-4-5-3-6-1-2-7-5/h1-3,8H,4H2 |
| InChI Key | VQFGDOHENLRPFB-UHFFFAOYSA-N |
| Canonical SMILES | C1=CN=C(C=N1)CS |
| Molecular Formula | C5H6N2S |
| Wikipedia | 2-(mercaptomethyl)pyrazine |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 126.177 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 1 |
| Complexity | 67.4 |
| CACTVS Substructure Key Fingerprint | A A A D c Y B j A A B A A A A A A A A A A A A A A A A A A A A A A A A s A A A A A A A A A A A B g A A A H A Q A A A A A C A j F V g S s g B I I E A S g A R R n R A A A g C Q R E i A I U A A 4 c A A A Q E B A A Q A U A A A A A A D 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 | 26.8 |
| Monoisotopic Mass | 126.025 |
| Exact Mass | 126.025 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 8 |
| 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+ | 0.9817 |
| Human Intestinal Absorption | HIA+ | 0.9885 |
| Caco-2 Permeability | Caco2+ | 0.6977 |
| P-glycoprotein Substrate | Non-substrate | 0.7506 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9558 |
| Non-inhibitor | 1.0000 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.6770 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5079 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8709 |
| CYP450 2D6 Substrate | Non-substrate | 0.7374 |
| CYP450 3A4 Substrate | Non-substrate | 0.8274 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.8551 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9130 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.7584 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8914 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8850 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7954 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9512 |
| Non-inhibitor | 0.9486 | |
| AMES Toxicity | Non AMES toxic | 0.8022 |
| Carcinogens | Non-carcinogens | 0.8921 |
| Fish Toxicity | Low FHMT | 0.8255 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.5589 |
| Honey Bee Toxicity | Low HBT | 0.5733 |
| Biodegradation | Not ready biodegradable | 0.9828 |
| Acute Oral Toxicity | III | 0.8032 |
| Carcinogenicity (Three-class) | Non-required | 0.7483 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | 0.4357 | LogS |
| Caco-2 Permeability | 1.6991 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.9021 | LD50, mol/kg |
| Fish Toxicity | 2.3445 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.3773 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Diazines |
| Subclass | Pyrazines |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Pyrazines |
| Alternative Parents | |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Pyrazine - Heteroaromatic compound - Azacycle - Alkylthiol - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as pyrazines. These are compounds containing a pyrazine ring, which is a six-member aromatic heterocycle, that consists of two nitrogen atoms (at positions 1 and 4) and four carbon atoms. |
From ClassyFire