4-Nitrocatechol
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Identification
- Generic Name
- 4-Nitrocatechol
- DrugBank Accession Number
- DB03407
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 155.1082
Monoisotopic: 155.021857653 - Chemical Formula
- C6H5NO4
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- 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
- 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 nitrophenols. These are compounds containing a nitrophenol moiety, which consists of a benzene ring bearing both a hydroxyl group and a nitro group on two different ring carbon atoms.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Phenols
- Sub Class
- Nitrophenols
- Direct Parent
- Nitrophenols
- 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 / Hydrocarbon derivative / Monocyclic benzene moiety / Nitroaromatic compound / Nitrobenzene show 11 more
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- C-nitro compound, catechols (CHEBI:16318) / a catechol, a nitroaromatic compound (CPD-158)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- SW60NG75EN
- CAS number
- 3316-09-4
- InChI Key
- XJNPNXSISMKQEX-UHFFFAOYSA-N
- InChI
- InChI=1S/C6H5NO4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H
- IUPAC Name
- 4-nitrobenzene-1,2-diol
- SMILES
- OC1=CC=C(C=C1O)[N+]([O-])=O
References
- General References
- Not Available
- External Links
- Human Metabolome Database
- HMDB0002916
- KEGG Compound
- C02235
- PubChem Compound
- 3505109
- PubChem Substance
- 46507363
- ChemSpider
- 2745027
- ChEBI
- 16318
- ChEMBL
- CHEMBL42423
- ZINC
- ZINC000034800312
- PDBe Ligand
- 4NC
- PDB Entries
- 1eoc / 1no3 / 2buu / 2buz / 3lxv / 3ojk / 3vsi / 4ghe / 4ghf / 4ghh … show 11 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) 174-176 °C PhysProp logP 1.66 HANSCH,C ET AL. (1995) - Predicted Properties
Property Value Source Water Solubility 7.76 mg/mL ALOGPS logP 1.26 ALOGPS logP 1.31 Chemaxon logS -1.3 ALOGPS pKa (Strongest Acidic) 7.18 Chemaxon pKa (Strongest Basic) -6.4 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 83.6 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 36.34 m3·mol-1 Chemaxon Polarizability 13.12 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 + 0.7727 Blood Brain Barrier - 0.7894 Caco-2 permeable - 0.5138 P-glycoprotein substrate Non-substrate 0.8146 P-glycoprotein inhibitor I Non-inhibitor 0.8139 P-glycoprotein inhibitor II Non-inhibitor 0.9912 Renal organic cation transporter Non-inhibitor 0.9325 CYP450 2C9 substrate Non-substrate 0.7829 CYP450 2D6 substrate Non-substrate 0.8455 CYP450 3A4 substrate Non-substrate 0.5104 CYP450 1A2 substrate Non-inhibitor 0.8764 CYP450 2C9 inhibitor Inhibitor 0.694 CYP450 2D6 inhibitor Non-inhibitor 0.9372 CYP450 2C19 inhibitor Non-inhibitor 0.8907 CYP450 3A4 inhibitor Non-inhibitor 0.8514 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8 Ames test Non AMES toxic 0.5344 Carcinogenicity Non-carcinogens 0.6818 Biodegradation Not ready biodegradable 0.7337 Rat acute toxicity 2.3991 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.7996 hERG inhibition (predictor II) Non-inhibitor 0.8547
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0a4i-4900000000-02b39e2d157c3829375f GC-MS Spectrum - GC-EI-TOF GC-MS splash10-001s-1950000000-faaf15fd1ec113f2b54e Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 131.9558266 predictedDarkChem Lite v0.1.0 [M-H]- 132.0226266 predictedDarkChem Lite v0.1.0 [M-H]- 128.65047 predictedDeepCCS 1.0 (2019) [M+H]+ 133.6785266 predictedDarkChem Lite v0.1.0 [M+H]+ 134.5153266 predictedDarkChem Lite v0.1.0 [M+H]+ 131.95293 predictedDeepCCS 1.0 (2019) [M+Na]+ 132.1591266 predictedDarkChem Lite v0.1.0 [M+Na]+ 132.3147266 predictedDarkChem Lite v0.1.0 [M+Na]+ 140.6034 predictedDeepCCS 1.0 (2019)
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52