TRANS-2-TRANS-4-NONADIENE
Relevant Data
Food Additives Approved by WHO:
General Information
| Mainterm | TRANS-2-TRANS-4-NONADIENE |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 56700-78-8 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 5365765 |
| IUPAC Name | (2E,4E)-nona-2,4-diene |
| InChI | InChI=1S/C9H16/c1-3-5-7-9-8-6-4-2/h3,5,7,9H,4,6,8H2,1-2H3/b5-3+,9-7+ |
| InChI Key | HKEBYUNPANBGPL-WJDMQLPWSA-N |
| Canonical SMILES | CCCCC=CC=CC |
| Molecular Formula | C9H16 |
| Wikipedia | (2E,4E)-2,4-nonadiene |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 124.227 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 0 |
| Rotatable Bond Count | 4 |
| Complexity | 88.2 |
| CACTVS Substructure Key Fingerprint | A A A D c e B w 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 G A A A A A A A C A C A A A A C A A A A A A C A A C B C A A A A A A A g A A A I C A A A A A g I A A I A A Q A A A A A A g A A I g 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 | 0.0 |
| Monoisotopic Mass | 124.125 |
| Exact Mass | 124.125 |
| XLogP3 | None |
| XLogP3-AA | 3.8 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 9 |
| 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+ | 0.9836 |
| Human Intestinal Absorption | HIA+ | 0.9965 |
| Caco-2 Permeability | Caco2+ | 0.8522 |
| P-glycoprotein Substrate | Non-substrate | 0.7018 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8982 |
| Non-inhibitor | 0.8212 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8982 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.4368 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8032 |
| CYP450 2D6 Substrate | Non-substrate | 0.7967 |
| CYP450 3A4 Substrate | Non-substrate | 0.7096 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6413 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9400 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9366 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9279 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9837 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7232 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9017 |
| Non-inhibitor | 0.9478 | |
| AMES Toxicity | Non AMES toxic | 0.8563 |
| Carcinogens | Carcinogens | 0.6914 |
| Fish Toxicity | High FHMT | 0.9182 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9577 |
| Honey Bee Toxicity | High HBT | 0.8167 |
| Biodegradation | Ready biodegradable | 0.6498 |
| Acute Oral Toxicity | III | 0.5680 |
| Carcinogenicity (Three-class) | Non-required | 0.5513 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.3507 | LogS |
| Caco-2 Permeability | 1.7293 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6670 | LD50, mol/kg |
| Fish Toxicity | 0.7622 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.1423 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Hydrocarbons |
| Class | Unsaturated hydrocarbons |
| Subclass | Olefins |
| Intermediate Tree Nodes | Acyclic olefins |
| Direct Parent | Alkadienes |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Alkadiene - Unsaturated aliphatic hydrocarbon - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as alkadienes. These are acyclic hydrocarbons that contain exactly two carbon-to-carbon double bonds. |
From ClassyFire