Identification
- Generic Name
- 3,4-Dihydroxybenzoic Acid
- DrugBank Accession Number
- DB03946
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 3,4-Dihydroxybenzoic Acid (DB03946)
- Weight
- Average: 154.1201
Monoisotopic: 154.02660868 - Chemical Formula
- C7H6O4
- Synonyms
- Not Available
- External IDs
- NSC-16631
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- Pharmacodynamics
Not Available
- Mechanism of action
- Not Available
- Absorption
Not Available
- Volume of distribution
Not Available
- Protein binding
Not Available
- Metabolism
- Not Available
- Route of elimination
Not Available
- Half-life
Not Available
- Clearance
Not Available
- Adverse Effects
Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.- Toxicity
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs Browse all" title="About SNP Mediated Effects/ADRs" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
- Not Available
Interactions
- Drug Interactions Learn More" title="About Drug Interactions" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
- This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Drug Interaction Integrate drug-drug
interactions in your softwareAmbroxol The risk or severity of methemoglobinemia can be increased when 3,4-Dihydroxybenzoic Acid is combined with Ambroxol. Articaine The risk or severity of methemoglobinemia can be increased when 3,4-Dihydroxybenzoic Acid is combined with Articaine. Benzocaine The risk or severity of methemoglobinemia can be increased when 3,4-Dihydroxybenzoic Acid is combined with Benzocaine. Benzyl alcohol The risk or severity of methemoglobinemia can be increased when 3,4-Dihydroxybenzoic Acid is combined with Benzyl alcohol. Bupivacaine The risk or severity of methemoglobinemia can be increased when 3,4-Dihydroxybenzoic Acid is combined with Bupivacaine. - Food Interactions
- Not Available
Categories
- Drug Categories
- Chemical TaxonomyProvided by Classyfire
- 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.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Benzoic acids and derivatives
- Direct Parent
- Hydroxybenzoic acid derivatives
- Alternative Parents
- Benzoic acids / Catechols / Benzoyl derivatives / 1-hydroxy-4-unsubstituted benzenoids / 1-hydroxy-2-unsubstituted benzenoids / Monocarboxylic acids and derivatives / Carboxylic acids / Organooxygen compounds / Organic oxides / Hydrocarbon derivatives
- Substituents
- 1-hydroxy-2-unsubstituted benzenoid / 1-hydroxy-4-unsubstituted benzenoid / Aromatic homomonocyclic compound / Benzoic acid / Benzoyl / Carboxylic acid / Carboxylic acid derivative / Catechol / Dihydroxybenzoic acid / Hydrocarbon derivative
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- catechols, dihydroxybenzoic acid (CHEBI:36062)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 36R5QJ8L4B
- CAS number
- 99-50-3
- InChI Key
- YQUVCSBJEUQKSH-UHFFFAOYSA-N
- InChI
- InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)
- IUPAC Name
- 3,4-dihydroxybenzoic acid
- SMILES
- OC(=O)C1=CC=C(O)C(O)=C1
References
- General References
- Not Available
- External Links
- Human Metabolome Database
- HMDB0001856
- KEGG Compound
- C00230
- PubChem Compound
- 72
- PubChem Substance
- 46505638
- ChemSpider
- 71
- BindingDB
- 50100861
- ChEBI
- 36062
- ChEMBL
- CHEMBL37537
- ZINC
- ZINC000000013246
- PDBe Ligand
- DHB
- PDB Entries
- 1b4u / 1eob / 1n8q / 1phh / 1ykl / 1ykn / 1ykp / 2bsl / 2buv / 2bv0 … show 20 more
Clinical Trials
- Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
Phase Status Purpose Conditions Count
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
Property Value Source melting point (°C) 221 dec °C PhysProp water solubility 1.82E+004 mg/L (at 14 °C) YALKOWSKY,SH & DANNENFELSER,RM (1992) logP 0.86 HANSCH,C ET AL. (1995) pKa 4.26 (at 25 °C) SERJEANT,EP & DEMPSEY,B (1979) - Predicted Properties
Property Value Source Water Solubility 12.4 mg/mL ALOGPS logP 1.32 ALOGPS logP 1.02 Chemaxon logS -1.1 ALOGPS pKa (Strongest Acidic) 4.16 Chemaxon pKa (Strongest Basic) -6.3 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 77.76 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 37.28 m3·mol-1 Chemaxon Polarizability 13.85 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.8811 Blood Brain Barrier - 0.6376 Caco-2 permeable + 0.5553 P-glycoprotein substrate Non-substrate 0.6756 P-glycoprotein inhibitor I Non-inhibitor 0.9829 P-glycoprotein inhibitor II Non-inhibitor 0.9948 Renal organic cation transporter Non-inhibitor 0.9377 CYP450 2C9 substrate Non-substrate 0.8227 CYP450 2D6 substrate Non-substrate 0.9151 CYP450 3A4 substrate Non-substrate 0.7227 CYP450 1A2 substrate 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 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9564 Ames test Non AMES toxic 0.9326 Carcinogenicity Non-carcinogens 0.9154 Biodegradation Ready biodegradable 0.8871 Rat acute toxicity 1.6414 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9818 hERG inhibition (predictor II) Non-inhibitor 0.9508
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 132.4327784 predictedDarkChem Lite v0.1.0 [M-H]- 132.5501784 predictedDarkChem Lite v0.1.0 [M-H]- 132.4422784 predictedDarkChem Lite v0.1.0 [M-H]- 132.4543784 predictedDarkChem Lite v0.1.0 [M-H]- 130.17758 predictedDeepCCS 1.0 (2019) [M+H]+ 135.1636784 predictedDarkChem Lite v0.1.0 [M+H]+ 137.6580784 predictedDarkChem Lite v0.1.0 [M+H]+ 138.6010784 predictedDarkChem Lite v0.1.0 [M+H]+ 134.7201784 predictedDarkChem Lite v0.1.0 [M+H]+ 133.25641 predictedDeepCCS 1.0 (2019) [M+Na]+ 133.5423784 predictedDarkChem Lite v0.1.0 [M+Na]+ 133.7191784 predictedDarkChem Lite v0.1.0 [M+Na]+ 133.4716784 predictedDarkChem Lite v0.1.0 [M+Na]+ 133.7725784 predictedDarkChem Lite v0.1.0 [M+Na]+ 142.67662 predictedDeepCCS 1.0 (2019)
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52