GLYOXAL
General Information
| Mainterm | GLYOXAL |
| CAS Reg.No.(or other ID) | 107-22-2 |
| Regnum |
175.105 177.2800 176.170 176.180 177.2280 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 7860 |
| IUPAC Name | oxaldehyde |
| InChI | InChI=1S/C2H2O2/c3-1-2-4/h1-2H |
| InChI Key | LEQAOMBKQFMDFZ-UHFFFAOYSA-N |
| Canonical SMILES | C(=O)C=O |
| Molecular Formula | C2H2O2 |
| Wikipedia | glyoxal |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 58.036 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 1 |
| Complexity | 25.0 |
| CACTVS Substructure Key Fingerprint | A A A D c Q 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 A A C g g A I A A A A A A A A I A A g Q g 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 A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 34.1 |
| Monoisotopic Mass | 58.005 |
| Exact Mass | 58.005 |
| XLogP3 | None |
| XLogP3-AA | -0.4 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 4 |
| 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+ | 0.9812 |
| Human Intestinal Absorption | HIA+ | 0.9860 |
| Caco-2 Permeability | Caco2+ | 0.5910 |
| P-glycoprotein Substrate | Non-substrate | 0.8703 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9378 |
| Non-inhibitor | 0.9489 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9336 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6664 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8587 |
| CYP450 2D6 Substrate | Non-substrate | 0.9151 |
| CYP450 3A4 Substrate | Non-substrate | 0.8133 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9053 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9408 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9616 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9606 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9879 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9673 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9766 |
| Non-inhibitor | 0.9826 | |
| AMES Toxicity | AMES toxic | 0.9107 |
| Carcinogens | Carcinogens | 0.5744 |
| Fish Toxicity | Low FHMT | 0.7095 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8868 |
| Honey Bee Toxicity | High HBT | 0.7180 |
| Biodegradation | Ready biodegradable | 0.8770 |
| Acute Oral Toxicity | II | 0.7291 |
| Carcinogenicity (Three-class) | Non-required | 0.7163 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | 0.6730 | LogS |
| Caco-2 Permeability | 1.2628 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.2316 | LD50, mol/kg |
| Fish Toxicity | 1.0474 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.4291 | 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 | Short-chain aldehydes |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Organic oxide - Hydrocarbon derivative - Short-chain aldehyde - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as short-chain aldehydes. These are an aldehyde with a chain length containing between 2 and 5 carbon atoms. |
From ClassyFire