2,4-HEXADIEN-1-OL
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | 2,4-HEXADIEN-1-OL |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 111-28-4 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 641256 |
| IUPAC Name | (2E,4E)-hexa-2,4-dien-1-ol |
| InChI | InChI=1S/C6H10O/c1-2-3-4-5-6-7/h2-5,7H,6H2,1H3/b3-2+,5-4+ |
| InChI Key | MEIRRNXMZYDVDW-MQQKCMAXSA-N |
| Canonical SMILES | CC=CC=CCO |
| Molecular Formula | C6H10O |
| Wikipedia | sorbic alcohol |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 98.145 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 2 |
| Complexity | 72.2 |
| CACTVS Substructure Key Fingerprint | A A A D c c B g 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 A A A A I C A A A A A A I F A A A A Q A A E A A A A A A A k 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 = = |
| Topological Polar Surface Area | 20.2 |
| Monoisotopic Mass | 98.073 |
| Exact Mass | 98.073 |
| XLogP3 | None |
| XLogP3-AA | 1.1 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 7 |
| 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
Food Additives Biosynthesis/Degradation
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9692 |
| Human Intestinal Absorption | HIA+ | 0.9937 |
| Caco-2 Permeability | Caco2+ | 0.7277 |
| P-glycoprotein Substrate | Non-substrate | 0.8235 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9639 |
| Non-inhibitor | 0.9156 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8964 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.5206 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7325 |
| CYP450 2D6 Substrate | Non-substrate | 0.9212 |
| CYP450 3A4 Substrate | Non-substrate | 0.7860 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7394 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9447 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9708 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9088 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9638 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8806 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8975 |
| Non-inhibitor | 0.9709 | |
| AMES Toxicity | Non AMES toxic | 0.6431 |
| Carcinogens | Carcinogens | 0.7110 |
| Fish Toxicity | Low FHMT | 0.5917 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.9787 |
| Honey Bee Toxicity | High HBT | 0.8239 |
| Biodegradation | Ready biodegradable | 0.7450 |
| Acute Oral Toxicity | III | 0.7858 |
| Carcinogenicity (Three-class) | Non-required | 0.6287 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | 0.4241 | LogS |
| Caco-2 Permeability | 1.4016 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.8614 | LD50, mol/kg |
| Fish Toxicity | 1.8906 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -1.8790 | 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