Identification
- Generic Name
- 1,2-Dihydroxybenzene
- DrugBank Accession Number
- DB02232
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 1,2-Dihydroxybenzene (DB02232)
- Weight
- Average: 110.1106
Monoisotopic: 110.036779436 - Chemical Formula
- C6H6O2
- Synonyms
- Not Available
- External IDs
- C.I.-76500
- NSC-1573
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
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Not Available
- Mechanism of action
Target Actions Organism UCatechol 1,2-dioxygenase Not Available Acinetobacter sp. (strain ADP1) UBiphenyl-2,3-diol 1,2-dioxygenase Not Available Burkholderia xenovorans (strain LB400) - 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
Pathway Category Tyrosine Metabolism Metabolic Tyrosinemia Type I Disease Disulfiram Action Pathway Drug action Alkaptonuria Disease Hawkinsinuria Disease Tyrosinemia, Transient, of the Newborn Disease Dopamine beta-Hydroxylase Deficiency Disease Monoamine Oxidase-A Deficiency (MAO-A) Disease - Pharmacogenomic Effects/ADRs
- Not Available
Interactions
- Drug Interactions
- 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.Not Available
- Food Interactions
- Not Available
Categories
- Drug Categories
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as catechols. These are compounds containing a 1,2-benzenediol moiety.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Phenols
- Sub Class
- Benzenediols
- Direct Parent
- Catechols
- Alternative Parents
- 1-hydroxy-4-unsubstituted benzenoids / 1-hydroxy-2-unsubstituted benzenoids / Benzene and substituted derivatives / Organooxygen compounds / Hydrocarbon derivatives
- Substituents
- 1-hydroxy-2-unsubstituted benzenoid / 1-hydroxy-4-unsubstituted benzenoid / Aromatic homomonocyclic compound / Catechol / Hydrocarbon derivative / Monocyclic benzene moiety / Organic oxygen compound / Organooxygen compound
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- catechols (CHEBI:18135) / a catechol (CATECHOL)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- LF3AJ089DQ
- CAS number
- 120-80-9
- InChI Key
- YCIMNLLNPGFGHC-UHFFFAOYSA-N
- InChI
- InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H
- IUPAC Name
- benzene-1,2-diol
- SMILES
- OC1=CC=CC=C1O
References
- General References
- Not Available
- External Links
- Human Metabolome Database
- HMDB0000957
- KEGG Compound
- C15571
- PubChem Compound
- 289
- PubChem Substance
- 46507748
- ChemSpider
- 13837760
- BindingDB
- 26188
- ChEBI
- 18135
- ChEMBL
- CHEMBL280998
- ZINC
- ZINC000013512214
- PDBe Ligand
- CAQ
- PDB Entries
- 1dlt / 1knd / 1xep / 2buq / 2buy / 2pum / 3fw4 / 3hhy / 3mi5 / 3o4m … show 16 more
Clinical Trials
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) 105 °C PhysProp boiling point (°C) 245 °C PhysProp water solubility 4.61E+005 mg/L (at 25 °C) YALKOWSKY,SH & DANNENFELSER,RM (1992) logP 0.88 HANSCH,C ET AL. (1995) logS 0.62 ADME Research, USCD pKa 9.45 (at 25 °C) SERJEANT,EP & DEMPSEY,B (1979) - Predicted Properties
Property Value Source Water Solubility 75.0 mg/mL ALOGPS logP 0.74 ALOGPS logP 1.37 Chemaxon logS -0.17 ALOGPS pKa (Strongest Acidic) 9.34 Chemaxon pKa (Strongest Basic) -6.3 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 40.46 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 30.02 m3·mol-1 Chemaxon Polarizability 10.69 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 + 0.9782 Blood Brain Barrier + 0.5 Caco-2 permeable + 0.8824 P-glycoprotein substrate Non-substrate 0.7207 P-glycoprotein inhibitor I Non-inhibitor 0.9705 P-glycoprotein inhibitor II Non-inhibitor 0.9926 Renal organic cation transporter Non-inhibitor 0.9134 CYP450 2C9 substrate Non-substrate 0.8247 CYP450 2D6 substrate Non-substrate 0.8574 CYP450 3A4 substrate Non-substrate 0.7305 CYP450 1A2 substrate Non-inhibitor 0.8949 CYP450 2C9 inhibitor Non-inhibitor 0.907 CYP450 2D6 inhibitor Non-inhibitor 0.9579 CYP450 2C19 inhibitor Non-inhibitor 0.9348 CYP450 3A4 inhibitor Non-inhibitor 0.957 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7461 Ames test Non AMES toxic 0.6674 Carcinogenicity Non-carcinogens 0.8689 Biodegradation Ready biodegradable 0.6877 Rat acute toxicity 2.5957 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9322 hERG inhibition (predictor II) Non-inhibitor 0.8953
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Targets
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- Kind
- Protein
- Organism
- Acinetobacter sp. (strain ADP1)
- Pharmacological action
- Unknown
- General Function
- Ferric iron binding
- Specific Function
- Not Available
- Gene Name
- catA
- Uniprot ID
- P07773
- Uniprot Name
- Catechol 1,2-dioxygenase
- Molecular Weight
- 34347.02 Da
References
- Kind
- Protein
- Organism
- Burkholderia xenovorans (strain LB400)
- Pharmacological action
- Unknown
- General Function
- Ferrous iron binding
- Specific Function
- Shows a preference for catechols with groups immediately adjacent to the hydroxyl substituents.
- Gene Name
- bphC
- Uniprot ID
- P47228
- Uniprot Name
- Biphenyl-2,3-diol 1,2-dioxygenase
- Molecular Weight
- 32470.515 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52