PYRUVALDEHYDE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | PYRUVALDEHYDE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 78-98-8 |
| Regnum |
172.515 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 880 |
| IUPAC Name | 2-oxopropanal |
| InChI | InChI=1S/C3H4O2/c1-3(5)2-4/h2H,1H3 |
| InChI Key | AIJULSRZWUXGPQ-UHFFFAOYSA-N |
| Canonical SMILES | CC(=O)C=O |
| Molecular Formula | C3H4O2 |
| Wikipedia | methylglyoxal |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 72.063 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 1 |
| Complexity | 55.9 |
| CACTVS Substructure Key Fingerprint | A A A D c Y B A 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 g g A I C A A A A A A A I A I g Q g 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 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 | 34.1 |
| Monoisotopic Mass | 72.021 |
| Exact Mass | 72.021 |
| 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
Food Additives Biosynthesis/Degradation
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9794 |
| Human Intestinal Absorption | HIA+ | 0.9940 |
| Caco-2 Permeability | Caco2+ | 0.5598 |
| P-glycoprotein Substrate | Non-substrate | 0.8244 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8567 |
| Non-inhibitor | 0.8911 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9244 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7609 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8232 |
| CYP450 2D6 Substrate | Non-substrate | 0.9190 |
| CYP450 3A4 Substrate | Non-substrate | 0.7631 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8997 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9385 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9613 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9413 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9845 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9522 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9636 |
| Non-inhibitor | 0.9721 | |
| AMES Toxicity | AMES toxic | 0.8289 |
| Carcinogens | Carcinogens | 0.5880 |
| Fish Toxicity | Low FHMT | 0.8587 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.5929 |
| Honey Bee Toxicity | High HBT | 0.7152 |
| Biodegradation | Ready biodegradable | 0.9186 |
| Acute Oral Toxicity | III | 0.8423 |
| Carcinogenicity (Three-class) | Non-required | 0.7061 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | 0.7702 | LogS |
| Caco-2 Permeability | 1.1596 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.0227 | LD50, mol/kg |
| Fish Toxicity | 2.5129 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.1067 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Carbonyl compounds |
| Intermediate Tree Nodes | Aldehydes |
| Direct Parent | Alpha ketoaldehydes |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Alpha-ketoaldehyde - Ketone - Organic oxide - Hydrocarbon derivative - Short-chain aldehyde - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as alpha ketoaldehydes. These are organic compounds containing an aldehyde substituted with a keto group on the adjacent carbon. |
From ClassyFire
Targets
- General Function:
- Receptor binding
- Specific Function:
- PA2 catalyzes the calcium-dependent hydrolysis of the 2-acyl groups in 3-sn-phosphoglycerides, this releases glycerophospholipids and arachidonic acid that serve as the precursors of signal molecules.
- Gene Name:
- PLA2G1B
- Uniprot ID:
- P04054
- Molecular Weight:
- 16359.535 Da
From T3DB