TRANS-4-NONENAL
Relevant Data
Food Additives Approved by WHO:
General Information
| Mainterm | TRANS-4-NONENAL |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 2277-16-9 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 5283337 |
| IUPAC Name | (E)-non-4-enal |
| InChI | InChI=1S/C9H16O/c1-2-3-4-5-6-7-8-9-10/h5-6,9H,2-4,7-8H2,1H3/b6-5+ |
| InChI Key | QPULDJYQYDGZEI-AATRIKPKSA-N |
| Canonical SMILES | CCCCC=CCCC=O |
| Molecular Formula | C9H16O |
| Wikipedia | (4E)-4-nonenal |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 140.226 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 6 |
| Complexity | 94.9 |
| CACTVS Substructure Key Fingerprint | A A A D c e B w 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 E A A A g A A B I A A Q A A A A A A g A A I A 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 = = |
| Topological Polar Surface Area | 17.1 |
| Monoisotopic Mass | 140.12 |
| Exact Mass | 140.12 |
| XLogP3 | None |
| XLogP3-AA | 2.5 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 10 |
| 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+ | 0.9807 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.8639 |
| P-glycoprotein Substrate | Non-substrate | 0.6439 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8736 |
| Non-inhibitor | 0.8510 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8914 |
| Distribution | ||
| Subcellular localization | Plasma membrane | 0.6886 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7893 |
| CYP450 2D6 Substrate | Non-substrate | 0.8707 |
| CYP450 3A4 Substrate | Non-substrate | 0.7290 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.7881 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9259 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9662 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9387 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9791 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8093 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.7531 |
| Non-inhibitor | 0.9276 | |
| AMES Toxicity | Non AMES toxic | 0.6654 |
| Carcinogens | Carcinogens | 0.5806 |
| Fish Toxicity | High FHMT | 0.9752 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9998 |
| Honey Bee Toxicity | High HBT | 0.7595 |
| Biodegradation | Ready biodegradable | 0.5560 |
| Acute Oral Toxicity | III | 0.8534 |
| Carcinogenicity (Three-class) | Non-required | 0.7102 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.9494 | LogS |
| Caco-2 Permeability | 1.4405 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6554 | LD50, mol/kg |
| Fish Toxicity | -0.3843 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.9751 | 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 - Alpha-hydrogen 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