PROPIONALDEHYDE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | PROPIONALDEHYDE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 123-38-6 |
| Regnum |
172.515 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 527 |
| IUPAC Name | propanal |
| InChI | InChI=1S/C3H6O/c1-2-3-4/h3H,2H2,1H3 |
| InChI Key | NBBJYMSMWIIQGU-UHFFFAOYSA-N |
| Canonical SMILES | CCC=O |
| Molecular Formula | C3H6O |
| Wikipedia | propionaldehyde |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 58.08 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 1 |
| Complexity | 17.2 |
| CACTVS Substructure Key Fingerprint | A A A D c Y B A I 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 C g g A I C 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 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 | 17.1 |
| Monoisotopic Mass | 58.042 |
| Exact Mass | 58.042 |
| 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+ | 0.9796 |
| Human Intestinal Absorption | HIA+ | 0.9950 |
| Caco-2 Permeability | Caco2+ | 0.7776 |
| P-glycoprotein Substrate | Non-substrate | 0.7973 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9362 |
| Non-inhibitor | 0.9834 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9328 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5211 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8121 |
| CYP450 2D6 Substrate | Non-substrate | 0.9287 |
| CYP450 3A4 Substrate | Non-substrate | 0.7932 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6687 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9446 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9690 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9520 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9810 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9049 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9242 |
| Non-inhibitor | 0.9707 | |
| AMES Toxicity | Non AMES toxic | 0.8523 |
| Carcinogens | Carcinogens | 0.7581 |
| Fish Toxicity | Low FHMT | 0.6336 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8539 |
| Honey Bee Toxicity | High HBT | 0.7787 |
| Biodegradation | Ready biodegradable | 0.7210 |
| Acute Oral Toxicity | III | 0.9168 |
| Carcinogenicity (Three-class) | Non-required | 0.6520 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | 0.5051 | LogS |
| Caco-2 Permeability | 1.4392 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.5835 | LD50, mol/kg |
| Fish Toxicity | 1.9111 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.4504 | 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-hydrogen aldehydes |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Alpha-hydrogen aldehyde - Organic oxide - Hydrocarbon derivative - Short-chain aldehyde - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as alpha-hydrogen aldehydes. These are aldehydes with the general formula HC(H)(R)C(=O)H, where R is an organyl group. |
From ClassyFire