TRANS, TRANS-2,4-HEXADIENAL
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | TRANS, TRANS-2,4-HEXADIENAL |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 142-83-6 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 637564 |
| IUPAC Name | (2E,4E)-hexa-2,4-dienal |
| InChI | InChI=1S/C6H8O/c1-2-3-4-5-6-7/h2-6H,1H3/b3-2+,5-4+ |
| InChI Key | BATOPAZDIZEVQF-MQQKCMAXSA-N |
| Canonical SMILES | CC=CC=CC=O |
| Molecular Formula | C6H8O |
| Wikipedia | (2E,4E)-2,4-hexadienal |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 96.129 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 2 |
| Complexity | 90.4 |
| 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 A A A A I C A A A A E A I A A A A A Q A A A A A A A A A A g Y 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 | 96.058 |
| Exact Mass | 96.058 |
| XLogP3 | None |
| XLogP3-AA | 1.2 |
| 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 | 2 |
| 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+ | 0.9825 |
| Human Intestinal Absorption | HIA+ | 0.9972 |
| Caco-2 Permeability | Caco2+ | 0.7859 |
| P-glycoprotein Substrate | Non-substrate | 0.8042 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9547 |
| Non-inhibitor | 0.9694 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9249 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.3921 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7608 |
| CYP450 2D6 Substrate | Non-substrate | 0.9374 |
| CYP450 3A4 Substrate | Non-substrate | 0.7832 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8084 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9532 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9760 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9570 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9825 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8948 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9394 |
| Non-inhibitor | 0.9836 | |
| AMES Toxicity | AMES toxic | 0.8748 |
| Carcinogens | Carcinogens | 0.6907 |
| Fish Toxicity | High FHMT | 0.6777 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9741 |
| Honey Bee Toxicity | High HBT | 0.8290 |
| Biodegradation | Ready biodegradable | 0.5392 |
| Acute Oral Toxicity | III | 0.7443 |
| Carcinogenicity (Three-class) | Non-required | 0.6069 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | 0.2577 | LogS |
| Caco-2 Permeability | 1.6068 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.3122 | LD50, mol/kg |
| Fish Toxicity | 0.5579 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.8249 | 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 | Medium-chain aldehydes |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Medium-chain aldehyde - Enal - Alpha,beta-unsaturated aldehyde - Organic oxide - Hydrocarbon derivative - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as medium-chain aldehydes. These are an aldehyde with a chain length containing between 6 and 12 carbon atoms. |
From ClassyFire