2-ETHYLPHENOL
Relevant Data
Flavouring Substances Approved by European Union:
General Information
| Mainterm | 2-ETHYLPHENOL |
| CAS Reg.No.(or other ID) | 90-00-6 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 6997 |
| IUPAC Name | 2-ethylphenol |
| InChI | InChI=1S/C8H10O/c1-2-7-5-3-4-6-8(7)9/h3-6,9H,2H2,1H3 |
| InChI Key | IXQGCWUGDFDQMF-UHFFFAOYSA-N |
| Canonical SMILES | CCC1=CC=CC=C1O |
| Molecular Formula | C8H10O |
| Wikipedia | O-ethylphenol |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 122.167 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 1 |
| Complexity | 80.6 |
| 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 w A A A A A A A A A A A B A A A A G g A A C A A A D A S A m A A y B o A A A g C A A i B C A A A C A A A g I A A I i A A G C I g I J i K C E R K A c A A k w B E I m A e A w K A O A A A A A A A I A A A A A A A A A B A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 20.2 |
| Monoisotopic Mass | 122.073 |
| Exact Mass | 122.073 |
| 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 | 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+ | 0.9356 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.8788 |
| P-glycoprotein Substrate | Non-substrate | 0.6926 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9229 |
| Non-inhibitor | 0.9839 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8923 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8585 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7533 |
| CYP450 2D6 Substrate | Non-substrate | 0.7753 |
| CYP450 3A4 Substrate | Non-substrate | 0.7230 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.6432 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7543 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9442 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.5986 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9536 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6055 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8066 |
| Non-inhibitor | 0.9200 | |
| AMES Toxicity | Non AMES toxic | 0.9402 |
| Carcinogens | Non-carcinogens | 0.7727 |
| Fish Toxicity | High FHMT | 0.8397 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9834 |
| Honey Bee Toxicity | High HBT | 0.7857 |
| Biodegradation | Ready biodegradable | 0.5582 |
| Acute Oral Toxicity | III | 0.5767 |
| Carcinogenicity (Three-class) | Non-required | 0.6018 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.2973 | LogS |
| Caco-2 Permeability | 1.6759 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.5187 | LD50, mol/kg |
| Fish Toxicity | 1.3673 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.1280 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Phenols |
| Subclass | 1-hydroxy-4-unsubstituted benzenoids |
| Intermediate Tree Nodes | Not available |
| Direct Parent | 1-hydroxy-4-unsubstituted benzenoids |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Monocyclic benzene moiety - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as 1-hydroxy-4-unsubstituted benzenoids. These are phenols that are unsubstituted at the 4-position. |
From ClassyFire