DIGERANYL ETHER
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| CAS number: | 31147-36-1 |
| JECFA number: | 2142 |
| FEMA number: | 4664 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2012 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Specs Code: | N |
| Report: | TRS 974-JECFA 76 |
| Tox Monograph: | FAS 67 JECFA 76 |
| Specification: | Compendium of FAO food additive specifications |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 6441535 |
| IUPAC Name | (2E)-1-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3,7-dimethylocta-2,6-diene |
| InChI | InChI=1S/C20H34O/c1-17(2)9-7-11-19(5)13-15-21-16-14-20(6)12-8-10-18(3)4/h9-10,13-14H,7-8,11-12,15-16H2,1-6H3/b19-13+,20-14+ |
| InChI Key | XWRJRXQNOHXIOX-IWGRKNQJSA-N |
| Canonical SMILES | CC(=CCCC(=CCOCC=C(C)CCC=C(C)C)C)C |
| Molecular Formula | C20H34O |
| Wikipedia | digeranyl ether |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 290.491 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 10 |
| Complexity | 348.0 |
| CACTVS Substructure Key Fingerprint | A A A D c f B 4 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 D A C g g A I C A A A A B A C A A i B C A A A A A A A g A A A A C A A A A A g A B A I A I Q A C E A A A g A A I I 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 | 9.2 |
| Monoisotopic Mass | 290.261 |
| Exact Mass | 290.261 |
| XLogP3 | None |
| XLogP3-AA | 6.8 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 21 |
| 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+ | 0.9424 |
| Human Intestinal Absorption | HIA+ | 0.9954 |
| Caco-2 Permeability | Caco2+ | 0.6519 |
| P-glycoprotein Substrate | Substrate | 0.5508 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6050 |
| Inhibitor | 0.5053 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7701 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.5320 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8629 |
| CYP450 2D6 Substrate | Non-substrate | 0.8010 |
| CYP450 3A4 Substrate | Non-substrate | 0.5232 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8487 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9387 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9392 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8851 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9743 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8671 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.5662 |
| Non-inhibitor | 0.7976 | |
| AMES Toxicity | Non AMES toxic | 0.8554 |
| Carcinogens | Carcinogens | 0.6000 |
| Fish Toxicity | High FHMT | 0.9529 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9348 |
| Honey Bee Toxicity | High HBT | 0.8427 |
| Biodegradation | Ready biodegradable | 0.7203 |
| Acute Oral Toxicity | III | 0.9072 |
| Carcinogenicity (Three-class) | Non-required | 0.4897 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.9538 | LogS |
| Caco-2 Permeability | 1.2368 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.7179 | LD50, mol/kg |
| Fish Toxicity | 0.2733 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.6089 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Prenol lipids |
| Subclass | Monoterpenoids |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Acyclic monoterpenoids |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Acyclic monoterpenoid - Ether - Dialkyl ether - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle. |
From ClassyFire