HYDROXY(4-HYDROXY-3-METHOXYPHENYL)ACETIC ACID
Relevant Data
Flavouring Substances Approved by European Union:
General Information
| Mainterm | HYDROXY(4-HYDROXY-3-METHOXYPHENYL)ACETIC ACID |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 55-10-7 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 1245 |
| IUPAC Name | 2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetic acid |
| InChI | InChI=1S/C9H10O5/c1-14-7-4-5(2-3-6(7)10)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13) |
| InChI Key | CGQCWMIAEPEHNQ-UHFFFAOYSA-N |
| Canonical SMILES | COC1=C(C=CC(=C1)C(C(=O)O)O)O |
| Molecular Formula | C9H10O5 |
| Wikipedia | hydroxy(4-hydroxy-3-methoxyphenyl)acetic acid |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 198.174 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 3 |
| Complexity | 205.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B w 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 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 B S g m A I y D o A A B g C I A i D S C A I C C A A g I A A I i A F G i I g N N j K G N R q A c C M k w B E L u A f I 7 L z 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 | 87.0 |
| Monoisotopic Mass | 198.053 |
| Exact Mass | 198.053 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| 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
Food Additives Biosynthesis/Degradation
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB- | 0.7459 |
| Human Intestinal Absorption | HIA+ | 0.8312 |
| Caco-2 Permeability | Caco2+ | 0.5747 |
| P-glycoprotein Substrate | Non-substrate | 0.5547 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9607 |
| Non-inhibitor | 0.9707 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9243 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8911 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7821 |
| CYP450 2D6 Substrate | Non-substrate | 0.8957 |
| CYP450 3A4 Substrate | Non-substrate | 0.6501 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9045 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9071 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9743 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9104 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9706 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9357 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9798 |
| Non-inhibitor | 0.9388 | |
| AMES Toxicity | Non AMES toxic | 0.8742 |
| Carcinogens | Non-carcinogens | 0.9228 |
| Fish Toxicity | High FHMT | 0.9153 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9651 |
| Honey Bee Toxicity | High HBT | 0.6999 |
| Biodegradation | Ready biodegradable | 0.8736 |
| Acute Oral Toxicity | III | 0.5089 |
| Carcinogenicity (Three-class) | Non-required | 0.5931 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.5712 | LogS |
| Caco-2 Permeability | 0.1742 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.7939 | LD50, mol/kg |
| Fish Toxicity | 1.5239 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.0152 | 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 - Anisole - Methoxybenzene - Phenol ether - 1-hydroxy-2-unsubstituted benzenoid - Alkyl aryl ether - Alpha-hydroxy acid - Monocyclic benzene moiety - Hydroxy acid - Secondary alcohol - Monocarboxylic acid or derivatives - Ether - Carboxylic acid - Carboxylic acid derivative - Hydrocarbon derivative - Alcohol - Carbonyl group - Organic oxygen compound - Organic oxide - Organooxygen compound - Aromatic alcohol - 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