4-Ethylguaiacol
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | 4-Ethylguaiacol |
| CAS number | 2785-89-9 |
| COE number | 176 |
| JECFA number | 716 |
| Flavouring type | substances |
| FL No. | 04.008 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 62465 |
| IUPAC Name | 4-ethyl-2-methoxyphenol |
| InChI | InChI=1S/C9H12O2/c1-3-7-4-5-8(10)9(6-7)11-2/h4-6,10H,3H2,1-2H3 |
| InChI Key | CHWNEIVBYREQRF-UHFFFAOYSA-N |
| Canonical SMILES | CCC1=CC(=C(C=C1)O)OC |
| Molecular Formula | C9H12O2 |
| Wikipedia | 4-ethylguaiacol |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 152.193 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 2 |
| Complexity | 114.0 |
| 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 D A S A m A I y B o A A B g C A A i B C A A A C C A A g I A A I i A A G i I g N J i K G M R q A c C M k w B E L u A e A w L A O I A A B A A A A Q A B A A A I A A A C A A A A A A A A A A A = = |
| Topological Polar Surface Area | 29.5 |
| Monoisotopic Mass | 152.084 |
| Exact Mass | 152.084 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| 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
Food Additives Biosynthesis/Degradation
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.8846 |
| Human Intestinal Absorption | HIA+ | 0.9926 |
| Caco-2 Permeability | Caco2+ | 0.8955 |
| P-glycoprotein Substrate | Non-substrate | 0.6744 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7884 |
| Non-inhibitor | 0.7923 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8863 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8831 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8055 |
| CYP450 2D6 Substrate | Non-substrate | 0.7272 |
| CYP450 3A4 Substrate | Non-substrate | 0.6247 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5460 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9090 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8470 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.5499 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9486 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6257 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9146 |
| Non-inhibitor | 0.8746 | |
| AMES Toxicity | Non AMES toxic | 0.9497 |
| Carcinogens | Non-carcinogens | 0.7816 |
| Fish Toxicity | High FHMT | 0.5540 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8543 |
| Honey Bee Toxicity | High HBT | 0.8026 |
| Biodegradation | Ready biodegradable | 0.5186 |
| Acute Oral Toxicity | III | 0.8831 |
| Carcinogenicity (Three-class) | Non-required | 0.5518 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.0755 | LogS |
| Caco-2 Permeability | 1.5097 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.0658 | LD50, mol/kg |
| Fish Toxicity | 1.8114 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.0512 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Phenols |
| Subclass | Methoxyphenols |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Methoxyphenols |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Methoxyphenol - Phenoxy compound - Methoxybenzene - Phenol ether - Anisole - 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 methoxyphenols. These are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. |
From ClassyFire