GUAIACOL
Relevant Data
Flavouring Substances Approved by European Union:
General Information
| Synonyms: | o-HYDROXYANISOLE, 1-HYDROXY-2-METHOXYBENZENE, o-METHOXYPHENOL, o-METHYLCATECHOL, 1-OXY-2-METHOXYBENZENE, PYROCATECHOL MONOMETHYL ETHER, PYROGUAIAC ACID |
| Chemical Names: | o-METHOXYPHENOL |
| CAS number: | 1990-05-1 |
| COE number: | 173 |
| JECFA number: | 713 |
| FEMA number: | 2532 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2000 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Report: | TRS 901-JECFA 55/44 |
| Tox Monograph: | FAS 46-JECFA 55/165 |
| Specification: | COMPENDIUM ADDENDUM 8/FNP 52 Add.8/170 |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 460 |
| IUPAC Name | 2-methoxyphenol |
| InChI | InChI=1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3 |
| InChI Key | LHGVFZTZFXWLCP-UHFFFAOYSA-N |
| Canonical SMILES | COC1=CC=CC=C1O |
| Molecular Formula | C7H8O2 |
| Wikipedia | guaiacol |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 124.139 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 1 |
| Complexity | 83.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B g 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 A 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 i I g N J i K G M R q A c C M k w B E L u A e A Q A A A A A A A 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 = = |
| Topological Polar Surface Area | 29.5 |
| Monoisotopic Mass | 124.052 |
| Exact Mass | 124.052 |
| 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
Food Additives Biosynthesis/Degradation
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.8777 |
| Human Intestinal Absorption | HIA+ | 0.9919 |
| Caco-2 Permeability | Caco2+ | 0.9016 |
| P-glycoprotein Substrate | Non-substrate | 0.7203 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8694 |
| Non-inhibitor | 0.9102 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8633 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8751 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7512 |
| CYP450 2D6 Substrate | Non-substrate | 0.7635 |
| CYP450 3A4 Substrate | Non-substrate | 0.6451 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7206 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9701 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9543 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7926 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9673 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7984 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9172 |
| Non-inhibitor | 0.9222 | |
| AMES Toxicity | Non AMES toxic | 0.9382 |
| Carcinogens | Non-carcinogens | 0.8582 |
| Fish Toxicity | Low FHMT | 0.5583 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.7313 |
| Honey Bee Toxicity | High HBT | 0.7843 |
| Biodegradation | Ready biodegradable | 0.7766 |
| Acute Oral Toxicity | III | 0.8390 |
| Carcinogenicity (Three-class) | Warning | 0.5195 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.4088 | LogS |
| Caco-2 Permeability | 1.5094 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.3338 | LD50, mol/kg |
| Fish Toxicity | 1.6594 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.3850 | 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-4-unsubstituted benzenoid - 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