1,3,5,7-UNDECATETRAENE
Relevant Data
Food Additives Approved in the United States
General Information
| Chemical Names: | (3E,5E,7E)-undeca-1,3,5,7-tetraene |
| CAS number: | 116963-97-4 |
| JECFA number: | 2196 |
| FEMA number: | 4652 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2014 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Meeting: | 79 |
| Specs Code: | N |
| Report: | TRS 990-JECFA 79/62 |
| Tox Monograph: | FAS 70-JECFA 79/169 |
| Specification: | FAO JECFA Monographs 16/70 |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 53930276 |
| IUPAC Name | undeca-1,3,5,7-tetraene |
| InChI | InChI=1S/C11H16/c1-3-5-7-9-11-10-8-6-4-2/h3,5,7-11H,1,4,6H2,2H3 |
| InChI Key | IQQBFWHNQBNSSQ-UHFFFAOYSA-N |
| Canonical SMILES | CCCC=CC=CC=CC=C |
| Molecular Formula | C11H16 |
| Wikipedia | (3Z,5E,7Z)-1,3,5,7-undecatetraene |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 148.249 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 0 |
| Rotatable Bond Count | 5 |
| Complexity | 159.0 |
| 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 A 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 | 148.125 |
| Exact Mass | 148.125 |
| XLogP3 | None |
| XLogP3-AA | 4.3 |
| 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 | 0 |
| Undefined Bond Stereocenter Count | 3 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9764 |
| Human Intestinal Absorption | HIA+ | 0.9926 |
| Caco-2 Permeability | Caco2+ | 0.8210 |
| P-glycoprotein Substrate | Non-substrate | 0.7513 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8394 |
| Non-inhibitor | 0.7867 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8989 |
| Distribution | ||
| Subcellular localization | Plasma membrane | 0.3800 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8142 |
| CYP450 2D6 Substrate | Non-substrate | 0.8341 |
| CYP450 3A4 Substrate | Non-substrate | 0.7467 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6626 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9234 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9462 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9030 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9748 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7065 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8443 |
| Non-inhibitor | 0.9585 | |
| AMES Toxicity | Non AMES toxic | 0.8111 |
| Carcinogens | Carcinogens | 0.6855 |
| Fish Toxicity | High FHMT | 0.9454 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9376 |
| Honey Bee Toxicity | High HBT | 0.8102 |
| Biodegradation | Ready biodegradable | 0.5628 |
| Acute Oral Toxicity | IV | 0.5862 |
| Carcinogenicity (Three-class) | Warning | 0.5037 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.7247 | LogS |
| Caco-2 Permeability | 1.7322 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.3264 | LD50, mol/kg |
| Fish Toxicity | 0.6162 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.1028 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Hydrocarbons |
| Class | Unsaturated hydrocarbons |
| Subclass | Olefins |
| Intermediate Tree Nodes | Acyclic olefins |
| Direct Parent | Alkatetraenes |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Alkatetraene - Unsaturated aliphatic hydrocarbon - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as alkatetraenes. These are acyclic hydrocarbons that contain exactly four carbon-to-carbon double bonds. |
From ClassyFire