2-MERCAPTOPROPIONIC ACID
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Synonyms: | alpha-MERCAPTOPROPANOIC ACID, THIOLACTIC ACID, 2-THIOLPROPIONIC ACID |
| Chemical Names: | 2-MERCAPTOPROPIONIC ACID |
| CAS number: | 79-42-5 |
| COE number: | 11790 |
| JECFA number: | 551 |
| FEMA number: | 3180 |
| 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 10/FNP 52 Add.10/40 |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 62326 |
| IUPAC Name | 2-sulfanylpropanoic acid |
| InChI | InChI=1S/C3H6O2S/c1-2(6)3(4)5/h2,6H,1H3,(H,4,5) |
| InChI Key | PMNLUUOXGOOLSP-UHFFFAOYSA-N |
| Canonical SMILES | CC(C(=O)O)S |
| Molecular Formula | C3H6O2S |
| Wikipedia | thiolactic acid |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 106.139 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 1 |
| Complexity | 61.8 |
| CACTVS Substructure Key Fingerprint | A A A D c Y B A M 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 A A A A A A A A A A A A A A A A A G g Q A C A A A C A C E w A C C C A A A A g Q I A A C Q C A A A A A A A A A A A A A E A A A A A A 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 = = |
| Topological Polar Surface Area | 38.3 |
| Monoisotopic Mass | 106.009 |
| Exact Mass | 106.009 |
| XLogP3 | None |
| XLogP3-AA | 0.5 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 6 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| 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+ | 0.8610 |
| Human Intestinal Absorption | HIA+ | 0.9650 |
| Caco-2 Permeability | Caco2- | 0.7156 |
| P-glycoprotein Substrate | Non-substrate | 0.8112 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9914 |
| Non-inhibitor | 0.9972 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9644 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6293 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7339 |
| CYP450 2D6 Substrate | Non-substrate | 0.9246 |
| CYP450 3A4 Substrate | Non-substrate | 0.8082 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9188 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7380 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9678 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9705 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9641 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9805 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9893 |
| Non-inhibitor | 0.9735 | |
| AMES Toxicity | Non AMES toxic | 0.9453 |
| Carcinogens | Carcinogens | 0.5280 |
| Fish Toxicity | High FHMT | 0.8454 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.8960 |
| Honey Bee Toxicity | High HBT | 0.8017 |
| Biodegradation | Ready biodegradable | 0.6603 |
| Acute Oral Toxicity | III | 0.7130 |
| Carcinogenicity (Three-class) | Non-required | 0.7334 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | 0.2373 | LogS |
| Caco-2 Permeability | 0.7872 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.0463 | LD50, mol/kg |
| Fish Toxicity | 3.0530 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -1.2139 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic acids and derivatives |
| Class | Carboxylic acids and derivatives |
| Subclass | Carboxylic acids |
| Intermediate Tree Nodes | Not available |
| Direct Parent | alpha-Mercaptocarboxylic acids |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | 2-mercaptocarboxylic acid - Monocarboxylic acid or derivatives - Alkylthiol - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as alpha-mercaptocarboxylic acids. These are carboxylic acids that bear a thiol group at the C-2 position. Alpha-mercaptocarboxylic acids have the general formula RC(S)C(=O)O, where R = H, organyl group. |
From ClassyFire