Identification
- Generic Name
- 3,5-Dinitrocatechol
- DrugBank Accession Number
- DB02105
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 3,5-Dinitrocatechol (DB02105)
- Weight
- Average: 200.1058
Monoisotopic: 200.00693587 - Chemical Formula
- C6H4N2O6
- Synonyms
- Not Available
- External IDs
- OR 486
- OR-486
- OR486
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
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UCatechol O-methyltransferase Not Available Humans - 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.Improve decision support & research outcomes with our structured adverse effects data.- Toxicity
Not Available
- Pathways
- Not Available
- 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.
Drug Interaction Integrate drug-drug
interactions in your softwareAmisulpride The therapeutic efficacy of 3,5-Dinitrocatechol can be decreased when used in combination with Amisulpride. Apomorphine The metabolism of Apomorphine can be decreased when combined with 3,5-Dinitrocatechol. Aripiprazole The therapeutic efficacy of 3,5-Dinitrocatechol can be decreased when used in combination with Aripiprazole. Aripiprazole lauroxil The therapeutic efficacy of 3,5-Dinitrocatechol can be decreased when used in combination with Aripiprazole lauroxil. Asenapine The therapeutic efficacy of 3,5-Dinitrocatechol can be decreased when used in combination with Asenapine. Brexpiprazole The therapeutic efficacy of 3,5-Dinitrocatechol can be decreased when used in combination with Brexpiprazole. Bupropion The risk or severity of adverse effects can be increased when Bupropion is combined with 3,5-Dinitrocatechol. Cariprazine The therapeutic efficacy of 3,5-Dinitrocatechol can be decreased when used in combination with Cariprazine. Chlorpromazine The therapeutic efficacy of 3,5-Dinitrocatechol can be decreased when used in combination with Chlorpromazine. Chlorprothixene The therapeutic efficacy of 3,5-Dinitrocatechol can be decreased when used in combination with Chlorprothixene. 
Identify potential medication risksEasily compare up to 40 drugs with our drug interaction checker.Get severity rating, description, and management advice.Learn more - Food Interactions
- Not Available
Categories
- Drug Categories
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as dinitrophenols. These are organic aromatic compounds containing a benzene that carries a single phenol group and exactly two nitro groups.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Phenols
- Sub Class
- Nitrophenols
- Direct Parent
- Dinitrophenols
- Alternative Parents
- Nitrobenzenes / Nitroaromatic compounds / Catechols / 1-hydroxy-4-unsubstituted benzenoids / 1-hydroxy-2-unsubstituted benzenoids / Propargyl-type 1,3-dipolar organic compounds / Organic oxoazanium compounds / Organopnictogen compounds / Organooxygen compounds / Organonitrogen compounds show 2 more
- Substituents
- 1-hydroxy-2-unsubstituted benzenoid / 1-hydroxy-4-unsubstituted benzenoid / Allyl-type 1,3-dipolar organic compound / Aromatic homomonocyclic compound / C-nitro compound / Catechol / Dinitrophenol / Hydrocarbon derivative / Monocyclic benzene moiety / Nitroaromatic compound show 11 more
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- VK0VA22GY2
- CAS number
- 7659-29-2
- InChI Key
- VDCDWNDTNSWDFJ-UHFFFAOYSA-N
- InChI
- InChI=1S/C6H4N2O6/c9-5-2-3(7(11)12)1-4(6(5)10)8(13)14/h1-2,9-10H
- IUPAC Name
- 3,5-dinitrobenzene-1,2-diol
- SMILES
- OC1=CC(=CC(=C1O)[N+]([O-])=O)[N+]([O-])=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 3870203
- PubChem Substance
- 46507481
- ChemSpider
- 3094995
- BindingDB
- 50017846
- ChEMBL
- CHEMBL168276
- ZINC
- ZINC000002170217
- PDBe Ligand
- DNC
- PDB Entries
- 1vid / 3a7e / 3bwm / 3bwy / 5fhq / 5fhr / 5lsa / 6i3c / 6i3d
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.605 mg/mL ALOGPS logP 1.71 ALOGPS logP 1.25 Chemaxon logS -2.5 ALOGPS pKa (Strongest Acidic) 4.89 Chemaxon pKa (Strongest Basic) -6.6 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 126.74 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 42.66 m3·mol-1 Chemaxon Polarizability 15.48 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 + 0.6447 Blood Brain Barrier - 0.8405 Caco-2 permeable - 0.5546 P-glycoprotein substrate Non-substrate 0.7887 P-glycoprotein inhibitor I Non-inhibitor 0.804 P-glycoprotein inhibitor II Non-inhibitor 0.9727 Renal organic cation transporter Non-inhibitor 0.9491 CYP450 2C9 substrate Non-substrate 0.769 CYP450 2D6 substrate Non-substrate 0.8708 CYP450 3A4 substrate Non-substrate 0.5762 CYP450 1A2 substrate Non-inhibitor 0.9045 CYP450 2C9 inhibitor Inhibitor 0.8948 CYP450 2D6 inhibitor Non-inhibitor 0.923 CYP450 2C19 inhibitor Non-inhibitor 0.9154 CYP450 3A4 inhibitor Non-inhibitor 0.8585 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8682 Ames test Non AMES toxic 0.5959 Carcinogenicity Non-carcinogens 0.6665 Biodegradation Not ready biodegradable 0.8925 Rat acute toxicity 2.7748 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8597 hERG inhibition (predictor II) Non-inhibitor 0.9107
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- O-methyltransferase activity
- Specific Function
- Catalyzes the O-methylation, and thereby the inactivation, of catecholamine neurotransmitters and catechol hormones. Also shortens the biological half-lives of certain neuroactive drugs, like L-DOP...
- Gene Name
- COMT
- Uniprot ID
- P21964
- Uniprot Name
- Catechol O-methyltransferase
- Molecular Weight
- 30036.77 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52