(E,E)-2,4-OCTADIEN-1-OL
Relevant Data
Food Additives Approved by WHO:
General Information
| Mainterm | (E,E)-2,4-OCTADIEN-1-OL |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 18409-20-6 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 6436488 |
| IUPAC Name | (2E,4E)-octa-2,4-dien-1-ol |
| InChI | InChI=1S/C8H14O/c1-2-3-4-5-6-7-8-9/h4-7,9H,2-3,8H2,1H3/b5-4+,7-6+ |
| InChI Key | LMBAOEUOOJDUBP-YTXTXJHMSA-N |
| Canonical SMILES | CCCC=CC=CCO |
| Molecular Formula | C8H14O |
| Wikipedia | (2E,4E)-2,4-octadien-1-ol |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 126.199 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 4 |
| Complexity | 92.7 |
| 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 C A A A C A C g g A I C A A A A A g 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 F A A A A Q A A E A A A g A A I k 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 | 20.2 |
| Monoisotopic Mass | 126.104 |
| Exact Mass | 126.104 |
| XLogP3 | None |
| XLogP3-AA | 2.0 |
| 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+ | 0.9674 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.8042 |
| P-glycoprotein Substrate | Non-substrate | 0.7670 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9338 |
| Non-inhibitor | 0.8414 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8981 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.4308 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7557 |
| CYP450 2D6 Substrate | Non-substrate | 0.9055 |
| CYP450 3A4 Substrate | Non-substrate | 0.7526 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6683 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9289 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9510 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8844 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9671 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8265 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8443 |
| Non-inhibitor | 0.9483 | |
| AMES Toxicity | Non AMES toxic | 0.5542 |
| Carcinogens | Carcinogens | 0.6517 |
| Fish Toxicity | Low FHMT | 0.5298 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.8970 |
| Honey Bee Toxicity | High HBT | 0.7875 |
| Biodegradation | Ready biodegradable | 0.9137 |
| Acute Oral Toxicity | III | 0.8619 |
| Carcinogenicity (Three-class) | Non-required | 0.5655 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | 0.0645 | LogS |
| Caco-2 Permeability | 1.6078 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.7345 | LD50, mol/kg |
| Fish Toxicity | 2.5755 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.9920 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Fatty Acyls |
| Subclass | Fatty alcohols |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Fatty alcohols |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Fatty alcohol - Organic oxygen compound - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Alcohol - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. |
From ClassyFire