3-Mercapto-2-oxopropionic acid
General Information
| Chemical name | 3-Mercapto-2-oxopropionic acid |
| CAS number | 2464-23-5 |
| Flavouring type | substances |
| FL No. | 12.136 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified | |
| Reference body | EFSA |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 98 |
| IUPAC Name | 2-oxo-3-sulfanylpropanoic acid |
| InChI | InChI=1S/C3H4O3S/c4-2(1-7)3(5)6/h7H,1H2,(H,5,6) |
| InChI Key | OJOLFAIGOXZBCI-UHFFFAOYSA-N |
| Canonical SMILES | C(C(=O)C(=O)O)S |
| Molecular Formula | C3H4O3S |
| Wikipedia | 3-mercaptopyruvic acid |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 120.122 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 2 |
| Complexity | 98.4 |
| 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 S E w A C A C A A A A g Q I A I C Q C A I A A A A A A A A A A A F 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 | 55.4 |
| Monoisotopic Mass | 119.988 |
| Exact Mass | 119.988 |
| 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
Food Additives Biosynthesis/Degradation
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.8426 |
| Human Intestinal Absorption | HIA+ | 0.9550 |
| Caco-2 Permeability | Caco2- | 0.7416 |
| P-glycoprotein Substrate | Non-substrate | 0.8300 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9392 |
| Non-inhibitor | 0.9530 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9388 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8288 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8589 |
| CYP450 2D6 Substrate | Non-substrate | 0.8998 |
| CYP450 3A4 Substrate | Non-substrate | 0.7818 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9360 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9145 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9645 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9411 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9661 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9750 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9883 |
| Non-inhibitor | 0.9426 | |
| AMES Toxicity | Non AMES toxic | 0.7172 |
| Carcinogens | Non-carcinogens | 0.6960 |
| Fish Toxicity | Low FHMT | 0.8392 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.9857 |
| Honey Bee Toxicity | High HBT | 0.6946 |
| Biodegradation | Ready biodegradable | 0.7754 |
| Acute Oral Toxicity | III | 0.4315 |
| Carcinogenicity (Three-class) | Non-required | 0.7789 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | 0.1339 | LogS |
| Caco-2 Permeability | 0.1140 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.2682 | LD50, mol/kg |
| Fish Toxicity | 2.8790 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.7649 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic acids and derivatives |
| Class | Keto acids and derivatives |
| Subclass | Alpha-keto acids and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Alpha-keto acids and derivatives |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Alpha-keto acid - Alpha-hydroxy ketone - Ketone - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - 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-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the adjacent carbon. |
From ClassyFire