This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- P-nitrobiphenyl
- DrugBank Accession Number
- DB12300
- Background
Pnb has been used in trials studying the treatment of Pelvic Organ Prolapse.
- Type
- Small Molecule
- Groups
- Approved, Experimental, Investigational
- Structure
Structure for P-nitrobiphenyl (DB12300)
- Weight
- Average: 199.209
Monoisotopic: 199.063328534 - Chemical Formula
- C12H9NO2
- Synonyms
- PNB
- External IDs
- NSC-1324
Pharmacology
- Indication
Not Available
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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
- 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
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Biphenyls and derivatives
- Direct Parent
- Biphenyls and derivatives
- Alternative Parents
- Nitrobenzenes / Nitroaromatic compounds / Propargyl-type 1,3-dipolar organic compounds / Organic oxoazanium compounds / Organopnictogen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives
- Substituents
- Allyl-type 1,3-dipolar organic compound / Aromatic homomonocyclic compound / Biphenyl / C-nitro compound / Hydrocarbon derivative / Nitroaromatic compound / Nitrobenzene / Organic 1,3-dipolar compound / Organic nitro compound / Organic nitrogen compound
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- biphenyls (CHEBI:82504)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- QM80NUW6WZ
- CAS number
- 92-93-3
- InChI Key
- BAJQRLZAPXASRD-UHFFFAOYSA-N
- InChI
- InChI=1S/C12H9NO2/c14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H
- IUPAC Name
- 4-nitro-1,1'-biphenyl
- SMILES
- O=N(=O)C1=CC=C(C=C1)C1=CC=CC=C1
References
- General References
- Not Available
- External Links
- KEGG Compound
- C19473
- PubChem Compound
- 7114
- PubChem Substance
- 347828566
- ChemSpider
- 21109008
- 2571811
- ChEBI
- 82504
- ChEMBL
- CHEMBL352531
- ZINC
- ZINC000001591846
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Not Available
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.013 mg/mL ALOGPS logP 3.83 ALOGPS logP 3.56 Chemaxon logS -4.2 ALOGPS Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 45.82 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 58.52 m3·mol-1 Chemaxon Polarizability 20.49 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key 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]- 151.8596832 predictedDarkChem Lite v0.1.0 [M-H]- 142.43517 predictedDeepCCS 1.0 (2019) [M+H]+ 152.8129832 predictedDarkChem Lite v0.1.0 [M+H]+ 144.83073 predictedDeepCCS 1.0 (2019) [M+Na]+ 150.75325 predictedDeepCCS 1.0 (2019)
Drug created at October 20, 2016 21:51 / Updated at June 12, 2020 16:53