Methyl 2-oxopropionate
General Information
| Chemical name | Methyl 2-oxopropionate |
| CAS number | 600-22-6 |
| COE number | 10848 |
| Flavouring type | substances |
| FL No. | 09.626 |
| 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 | 11748 |
| IUPAC Name | methyl 2-oxopropanoate |
| InChI | InChI=1S/C4H6O3/c1-3(5)4(6)7-2/h1-2H3 |
| InChI Key | CWKLZLBVOJRSOM-UHFFFAOYSA-N |
| Canonical SMILES | CC(=O)C(=O)OC |
| Molecular Formula | C4H6O3 |
| Wikipedia | methyl pyruvate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 102.089 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 2 |
| Complexity | 95.1 |
| CACTVS Substructure Key Fingerprint | A A A D c Y B g M 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 G g A A A A A A C A S A g A I C C A A A B A A 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 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 = = |
| Topological Polar Surface Area | 43.4 |
| Monoisotopic Mass | 102.032 |
| Exact Mass | 102.032 |
| 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+ | 0.9608 |
| Human Intestinal Absorption | HIA+ | 0.9767 |
| Caco-2 Permeability | Caco2- | 0.5190 |
| P-glycoprotein Substrate | Non-substrate | 0.8062 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8408 |
| Non-inhibitor | 0.7800 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9336 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8761 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8631 |
| CYP450 2D6 Substrate | Non-substrate | 0.9305 |
| CYP450 3A4 Substrate | Non-substrate | 0.6987 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9073 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9498 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9703 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9505 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9866 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9521 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9897 |
| Non-inhibitor | 0.9743 | |
| AMES Toxicity | Non AMES toxic | 0.6807 |
| Carcinogens | Carcinogens | 0.5380 |
| Fish Toxicity | Low FHMT | 0.6745 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.9609 |
| Honey Bee Toxicity | High HBT | 0.8069 |
| Biodegradation | Ready biodegradable | 0.8993 |
| Acute Oral Toxicity | III | 0.8509 |
| Carcinogenicity (Three-class) | Non-required | 0.7226 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | 0.6498 | LogS |
| Caco-2 Permeability | 0.7795 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.5148 | LD50, mol/kg |
| Fish Toxicity | 2.7027 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -1.1665 | 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 - Methyl ester - Ketone - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - 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