1,3,5-UNDECATRIENE
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Chemical Names: | UNDECA-1,3,5-TRIENE |
| CAS number: | 16356-11-9 |
| JECFA number: | 1341 |
| FEMA number: | 3795 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2004 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Report: | TRS 928-JECFA 63/64 |
| Tox Monograph: | FAS 54-JECFA 63/235 |
| Specification: | COMPENDIUM ADDENDUM 12/FNP 52 Add. 12/78 |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 5367412 |
| IUPAC Name | (3E,5E)-undeca-1,3,5-triene |
| InChI | InChI=1S/C11H18/c1-3-5-7-9-11-10-8-6-4-2/h3,5,7,9,11H,1,4,6,8,10H2,2H3/b7-5+,11-9+ |
| InChI Key | JQQDKNVOSLONRS-JEGFTUTRSA-N |
| Canonical SMILES | CCCCCC=CC=CC=C |
| Molecular Formula | C11H18 |
| Wikipedia | (3E,5Z)-1,3,5-undecatriene |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 150.265 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 0 |
| Rotatable Bond Count | 6 |
| Complexity | 129.0 |
| 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 M 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 | 150.141 |
| Exact Mass | 150.141 |
| XLogP3 | None |
| XLogP3-AA | 4.8 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| 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+ | 0.9815 |
| Human Intestinal Absorption | HIA+ | 0.9915 |
| Caco-2 Permeability | Caco2+ | 0.8035 |
| P-glycoprotein Substrate | Non-substrate | 0.6359 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8037 |
| Non-inhibitor | 0.7613 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8778 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.4527 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8131 |
| CYP450 2D6 Substrate | Non-substrate | 0.8040 |
| CYP450 3A4 Substrate | Non-substrate | 0.7198 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5294 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9143 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9364 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9052 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9798 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6575 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8412 |
| Non-inhibitor | 0.8915 | |
| AMES Toxicity | Non AMES toxic | 0.9874 |
| Carcinogens | Carcinogens | 0.6196 |
| Fish Toxicity | High FHMT | 0.9869 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9797 |
| Honey Bee Toxicity | High HBT | 0.7757 |
| Biodegradation | Ready biodegradable | 0.5052 |
| Acute Oral Toxicity | IV | 0.6386 |
| Carcinogenicity (Three-class) | Non-required | 0.5027 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.7925 | LogS |
| Caco-2 Permeability | 1.5258 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.3293 | LD50, mol/kg |
| Fish Toxicity | -0.0051 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.8390 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Hydrocarbons |
| Class | Unsaturated hydrocarbons |
| Subclass | Olefins |
| Intermediate Tree Nodes | Acyclic olefins |
| Direct Parent | Alkatrienes |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Alkatriene - Unsaturated aliphatic hydrocarbon - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as alkatrienes. These are acyclic hydrocarbons that contain exactly three carbon-to-carbon double bonds. |
From ClassyFire