2-PENTENAL
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | 2-PENTENAL |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 764-39-6 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 5364752 |
| IUPAC Name | (E)-pent-2-enal |
| InChI | InChI=1S/C5H8O/c1-2-3-4-5-6/h3-5H,2H2,1H3/b4-3+ |
| InChI Key | DTCCTIQRPGSLPT-ONEGZZNKSA-N |
| Canonical SMILES | CCC=CC=O |
| Molecular Formula | C5H8O |
| Wikipedia | (2E)-2-pentenal |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 84.118 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 2 |
| Complexity | 55.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B g 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 C I A C h S g A A A A A A g A A A I C A A A A E g A A A A A A Q A A A A A A A A A I A Y 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 = = |
| Topological Polar Surface Area | 17.1 |
| Monoisotopic Mass | 84.058 |
| Exact Mass | 84.058 |
| XLogP3 | None |
| XLogP3-AA | 1.0 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 6 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| 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+ | 0.9796 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.8118 |
| P-glycoprotein Substrate | Non-substrate | 0.7681 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9256 |
| Non-inhibitor | 0.9248 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9324 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.3550 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7806 |
| CYP450 2D6 Substrate | Non-substrate | 0.9336 |
| CYP450 3A4 Substrate | Non-substrate | 0.7939 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6851 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9200 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9694 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9372 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9846 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7810 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9174 |
| Non-inhibitor | 0.9791 | |
| AMES Toxicity | AMES toxic | 0.8001 |
| Carcinogens | Carcinogens | 0.7638 |
| Fish Toxicity | High FHMT | 0.7822 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9974 |
| Honey Bee Toxicity | High HBT | 0.8313 |
| Biodegradation | Ready biodegradable | 0.5000 |
| Acute Oral Toxicity | III | 0.8875 |
| Carcinogenicity (Three-class) | Non-required | 0.5685 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.2707 | LogS |
| Caco-2 Permeability | 1.5488 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.0082 | LD50, mol/kg |
| Fish Toxicity | 0.6848 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.9867 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Carbonyl compounds |
| Intermediate Tree Nodes | Alpha,beta-unsaturated carbonyl compounds - Alpha,beta-unsaturated aldehydes |
| Direct Parent | Enals |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Enal - Organic oxide - Hydrocarbon derivative - Short-chain aldehyde - Aldehyde - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as enals. These are an alpha,beta-unsaturated aldehyde of general formula RC=C-CH=O in which the aldehydic C=O function is conjugated to a C=C triple bond at the alpha,beta position. |
From ClassyFire