HYDROQUINONE MONOETHYL ETHER
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | HYDROQUINONE MONOETHYL ETHER |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 622-62-8 |
| Regnum |
175.105 176.170 177.2600 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 12150 |
| IUPAC Name | 4-ethoxyphenol |
| InChI | InChI=1S/C8H10O2/c1-2-10-8-5-3-7(9)4-6-8/h3-6,9H,2H2,1H3 |
| InChI Key | LKVFCSWBKOVHAH-UHFFFAOYSA-N |
| Canonical SMILES | CCOC1=CC=C(C=C1)O |
| Molecular Formula | C8H10O2 |
| Wikipedia | 4-ethoxyphenol |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 138.166 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 2 |
| Complexity | 85.3 |
| CACTVS Substructure Key Fingerprint | A A A D c c B w M 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 C A S g k A I y B o A A B g C A A C B C A A A C C A A g I A A I i A A G C I g M J i K G M R q C e C C k w B E I u A f A Q A A A A Q A A A A A A A A A C A A A A A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 29.5 |
| Monoisotopic Mass | 138.068 |
| Exact Mass | 138.068 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 10 |
| 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+ | 0.8627 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.8968 |
| P-glycoprotein Substrate | Non-substrate | 0.6977 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8908 |
| Non-inhibitor | 0.9067 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8286 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8676 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7802 |
| CYP450 2D6 Substrate | Non-substrate | 0.8414 |
| CYP450 3A4 Substrate | Non-substrate | 0.6869 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.8125 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9538 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9559 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6276 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9414 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6878 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8261 |
| Non-inhibitor | 0.9313 | |
| AMES Toxicity | Non AMES toxic | 0.9143 |
| Carcinogens | Non-carcinogens | 0.6588 |
| Fish Toxicity | Low FHMT | 0.5721 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9482 |
| Honey Bee Toxicity | High HBT | 0.8352 |
| Biodegradation | Ready biodegradable | 0.8105 |
| Acute Oral Toxicity | III | 0.8795 |
| Carcinogenicity (Three-class) | Non-required | 0.5461 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.8376 | LogS |
| Caco-2 Permeability | 1.4781 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.8754 | LD50, mol/kg |
| Fish Toxicity | 1.8663 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.0816 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Phenols |
| Subclass | 4-alkoxyphenols |
| Intermediate Tree Nodes | Not available |
| Direct Parent | 4-alkoxyphenols |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | 4-alkoxyphenol - Phenoxy compound - Phenol ether - 1-hydroxy-2-unsubstituted benzenoid - Alkyl aryl ether - Monocyclic benzene moiety - Ether - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as 4-alkoxyphenols. These are phenols that carry an alkoxy group at the 4-position of the benzene ring. |
From ClassyFire