2-ETHYL-1-HEXANOL
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | 2-ETHYL-1-HEXANOL |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 104-76-7 |
| Regnum |
176.180 177.1200 176.210 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 7720 |
| IUPAC Name | 2-ethylhexan-1-ol |
| InChI | InChI=1S/C8H18O/c1-3-5-6-8(4-2)7-9/h8-9H,3-7H2,1-2H3 |
| InChI Key | YIWUKEYIRIRTPP-UHFFFAOYSA-N |
| Canonical SMILES | CCCCC(CC)CO |
| Molecular Formula | C8H18O |
| Wikipedia | 2-ethylhexanol |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 130.231 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 5 |
| Complexity | 52.5 |
| CACTVS Substructure Key Fingerprint | A A A D c e 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 D Q C g g A I C A A A A A g 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 E A I A A A A A Q A A E A A A A A A G A w A A O 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 | 130.136 |
| Exact Mass | 130.136 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 9 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| 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+ | 0.9722 |
| Human Intestinal Absorption | HIA+ | 0.9929 |
| Caco-2 Permeability | Caco2+ | 0.8056 |
| P-glycoprotein Substrate | Non-substrate | 0.6639 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9545 |
| Non-inhibitor | 0.7726 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8560 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.6823 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8164 |
| CYP450 2D6 Substrate | Non-substrate | 0.8342 |
| CYP450 3A4 Substrate | Non-substrate | 0.6988 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6355 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8366 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8983 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9173 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9251 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8426 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8899 |
| Non-inhibitor | 0.7911 | |
| AMES Toxicity | Non AMES toxic | 0.9798 |
| Carcinogens | Carcinogens | 0.5285 |
| Fish Toxicity | High FHMT | 0.7918 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9766 |
| Honey Bee Toxicity | High HBT | 0.7225 |
| Biodegradation | Ready biodegradable | 0.8595 |
| Acute Oral Toxicity | III | 0.7350 |
| Carcinogenicity (Three-class) | Non-required | 0.7009 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.1727 | LogS |
| Caco-2 Permeability | 1.4090 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.5119 | LD50, mol/kg |
| Fish Toxicity | 1.3252 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.2924 | 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