2,4-DIHYDROXYBENZOIC ACID
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | 2,4-DIHYDROXYBENZOIC ACID |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 89-86-1 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 1491 |
| IUPAC Name | 2,4-dihydroxybenzoic acid |
| InChI | InChI=1S/C7H6O4/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,8-9H,(H,10,11) |
| InChI Key | UIAFKZKHHVMJGS-UHFFFAOYSA-N |
| Canonical SMILES | C1=CC(=C(C=C1O)O)C(=O)O |
| Molecular Formula | C7H6O4 |
| Wikipedia | 2,4-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 C M g I J z a C F R K A c U A l 4 B U I m Y e I 7 C T O I A A A C A A I A A B A A A A Q A B A 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+ | 0.6660 |
| Human Intestinal Absorption | HIA+ | 0.9223 |
| Caco-2 Permeability | Caco2+ | 0.7694 |
| P-glycoprotein Substrate | Non-substrate | 0.7212 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9848 |
| Non-inhibitor | 0.9937 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9221 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8503 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7994 |
| CYP450 2D6 Substrate | Non-substrate | 0.9202 |
| CYP450 3A4 Substrate | Non-substrate | 0.7442 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9258 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7325 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9698 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7879 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.7558 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8568 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9648 |
| Non-inhibitor | 0.9776 | |
| AMES Toxicity | Non AMES toxic | 0.9896 |
| Carcinogens | Non-carcinogens | 0.8818 |
| Fish Toxicity | High FHMT | 0.7970 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.6014 |
| Honey Bee Toxicity | High HBT | 0.7274 |
| Biodegradation | Ready biodegradable | 0.8945 |
| Acute Oral Toxicity | III | 0.6994 |
| Carcinogenicity (Three-class) | Non-required | 0.8144 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.5654 | LogS |
| Caco-2 Permeability | 0.7140 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.1788 | LD50, mol/kg |
| Fish Toxicity | 1.3829 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.6310 | 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 - Salicylic acid - Salicylic acid or derivatives - Benzoic acid - Benzoyl - Resorcinol - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Vinylogous acid - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - 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
Targets
- General Function:
- Monooxygenase activity
- Gene Name:
- pobA
- Uniprot ID:
- P20586
- Molecular Weight:
- 44323.175 Da
- General Function:
- Fad binding
- Gene Name:
- pobA
- Uniprot ID:
- P00438
- Molecular Weight:
- 44321.205 Da
From T3DB