2-TRANS-6-CIS-NONADIENAL
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | 2-TRANS-6-CIS-NONADIENAL |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 557-48-2 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 643731 |
| IUPAC Name | (2E,6Z)-nona-2,6-dienal |
| InChI | InChI=1S/C9H14O/c1-2-3-4-5-6-7-8-9-10/h3-4,7-9H,2,5-6H2,1H3/b4-3-,8-7+ |
| InChI Key | HZYHMHHBBBSGHB-ODYTWBPASA-N |
| Canonical SMILES | CCC=CCCC=CC=O |
| Molecular Formula | C9H14O |
| Wikipedia | (2E,6Z)-2,6-nonadienal |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 138.21 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 5 |
| Complexity | 123.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c 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 A A A E g A A A A A A Q A A A A A A g 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 | 138.104 |
| Exact Mass | 138.104 |
| XLogP3 | None |
| XLogP3-AA | 2.2 |
| 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 | 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+ | 0.9755 |
| Human Intestinal Absorption | HIA+ | 0.9965 |
| Caco-2 Permeability | Caco2+ | 0.8246 |
| P-glycoprotein Substrate | Non-substrate | 0.7111 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8709 |
| Non-inhibitor | 0.6488 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8899 |
| Distribution | ||
| Subcellular localization | Plasma membrane | 0.5003 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7991 |
| CYP450 2D6 Substrate | Non-substrate | 0.8869 |
| CYP450 3A4 Substrate | Non-substrate | 0.7484 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5172 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9150 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9691 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9557 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9894 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7097 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.7290 |
| Non-inhibitor | 0.9203 | |
| AMES Toxicity | Non AMES toxic | 0.9133 |
| Carcinogens | Carcinogens | 0.5869 |
| Fish Toxicity | High FHMT | 0.9006 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9992 |
| Honey Bee Toxicity | High HBT | 0.7734 |
| Biodegradation | Not ready biodegradable | 0.5201 |
| Acute Oral Toxicity | III | 0.9087 |
| Carcinogenicity (Three-class) | Non-required | 0.5703 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.0870 | LogS |
| Caco-2 Permeability | 1.3661 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.4727 | LD50, mol/kg |
| Fish Toxicity | 0.1052 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.2102 | 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