3,4-DIHYDROXYBENZOIC ACID
Relevant Data
Flavouring Substances Approved by European Union:
General Information
| Mainterm | 3,4-DIHYDROXYBENZOIC ACID |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 99-50-3 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 72 |
| IUPAC Name | 3,4-dihydroxybenzoic acid |
| InChI | InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11) |
| InChI Key | YQUVCSBJEUQKSH-UHFFFAOYSA-N |
| Canonical SMILES | C1=CC(=C(C=C1C(=O)O)O)O |
| Molecular Formula | C7H6O4 |
| Wikipedia | 3,4-dihydroxybenzoic acid |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 154.121 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 1 |
| Complexity | 157.0 |
| CACTVS Substructure Key Fingerprint | A A A D c Y B g 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 A S A m A A w D o A A A g C I A i D S C A A C A A A k I A A I i A E G i M g J J j K C F R K A c Q E k w B E J m Y f K 7 D T 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 | 77.8 |
| Monoisotopic Mass | 154.027 |
| Exact Mass | 154.027 |
| 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- | 0.6376 |
| Human Intestinal Absorption | HIA+ | 0.8811 |
| Caco-2 Permeability | Caco2+ | 0.5553 |
| P-glycoprotein Substrate | Non-substrate | 0.6756 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9829 |
| Non-inhibitor | 0.9948 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9377 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8732 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8227 |
| CYP450 2D6 Substrate | Non-substrate | 0.9151 |
| CYP450 3A4 Substrate | Non-substrate | 0.7227 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9545 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9568 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9636 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9707 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9535 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9564 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9818 |
| Non-inhibitor | 0.9508 | |
| AMES Toxicity | Non AMES toxic | 0.9326 |
| Carcinogens | Non-carcinogens | 0.9154 |
| Fish Toxicity | High FHMT | 0.9372 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8527 |
| Honey Bee Toxicity | High HBT | 0.6569 |
| Biodegradation | Ready biodegradable | 0.8871 |
| Acute Oral Toxicity | III | 0.5059 |
| Carcinogenicity (Three-class) | Non-required | 0.6219 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.1213 | LogS |
| Caco-2 Permeability | 0.2965 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6414 | LD50, mol/kg |
| Fish Toxicity | 1.2432 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.9145 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Benzoic acids and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Hydroxybenzoic acid derivatives |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Dihydroxybenzoic acid - Hydroxybenzoic acid - Benzoic acid - Benzoyl - Catechol - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organic oxide - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as hydroxybenzoic acid derivatives. These are compounds containing a hydroxybenzoic acid (or a derivative), which is a benzene ring bearing a carboxyl and a hydroxyl groups. |
From ClassyFire