This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- Dinitrochlorobenzene
- DrugBank Accession Number
- DB11831
- Background
Dinitrochlorobenzene has been used in trials studying the treatment of HIV Infections.
- Type
- Small Molecule
- Groups
- Investigational
- Structure
Structure for Dinitrochlorobenzene (DB11831)
- Weight
- Average: 202.552
Monoisotopic: 201.978134301 - Chemical Formula
- C6H3ClN2O4
- Synonyms
- 1-chloro-2,4-dinitrobenzene
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 UMethylated-DNA--protein-cysteine methyltransferase Not Available Humans UGlutathione S-transferase P 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.Not Available
- Food Interactions
- Not Available
Categories
- Drug Categories
- Antigens
- Benzene Derivatives
- Biological Factors
- Chlorobenzenes
- Compounds used in a research, industrial, or household setting
- Dinitrobenzenes
- Epitopes
- Haptens
- Hydrocarbons, Chlorinated
- Hydrocarbons, Halogenated
- Indicators and Reagents
- Irritants
- Laboratory Chemicals
- Nitro Compounds
- Nitrobenzenes
- Noxae
- Toxic Actions
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as nitrobenzenes. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Nitrobenzenes
- Direct Parent
- Nitrobenzenes
- Alternative Parents
- Nitroaromatic compounds / Chlorobenzenes / Aryl chlorides / Propargyl-type 1,3-dipolar organic compounds / Organic oxoazanium compounds / Organopnictogen compounds / Organonitrogen compounds / Organochlorides / Organic oxides / Hydrocarbon derivatives
- Substituents
- Allyl-type 1,3-dipolar organic compound / Aromatic homomonocyclic compound / Aryl chloride / Aryl halide / C-nitro compound / Chlorobenzene / Halobenzene / Hydrocarbon derivative / Nitroaromatic compound / Nitrobenzene
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- C-nitro compound, monochlorobenzenes (CHEBI:34718) / a small molecule (1-CHLORO-24-DINITROBENZENE)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- GE3IBT7BMN
- CAS number
- 97-00-7
- InChI Key
- VYZAHLCBVHPDDF-UHFFFAOYSA-N
- InChI
- InChI=1S/C6H3ClN2O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H
- IUPAC Name
- 1-chloro-2,4-dinitrobenzene
- SMILES
- ClC1=C(C=C(C=C1)N(=O)=O)N(=O)=O
References
- General References
- Not Available
- External Links
- KEGG Compound
- C14397
- PubChem Compound
- 6
- PubChem Substance
- 347828177
- ChemSpider
- 13868426
- ChEBI
- 34718
- ChEMBL
- CHEMBL292687
- ZINC
- ZINC000001540301
- Wikipedia
- 2,4-Dinitrochlorobenzene
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 1 Completed Treatment Human Immunodeficiency Virus (HIV) Infections 1 Not Available Completed Treatment Human Immunodeficiency Virus (HIV) Infections 1
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 0.0366 mg/mL ALOGPS logP 2.29 ALOGPS logP 2.46 Chemaxon logS -3.7 ALOGPS Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 91.64 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 45.51 m3·mol-1 Chemaxon Polarizability 15.73 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
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key GC-MS Spectrum - EI-B GC-MS splash10-0w59-9530000000-7ea2caea63400fe591c1 Mass Spectrum (Electron Ionization) MS splash10-0gz9-9420000000-4d294e9fc091f8cae0d6 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 MS/MS Spectrum - APCI-ITFT , negative LC-MS/MS splash10-00di-0900000000-85303c0c3a1f120d7a74 1H NMR Spectrum 1D NMR Not Applicable 13C NMR Spectrum 1D NMR Not Applicable
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Methyltransferase activity
- Specific Function
- Involved in the cellular defense against the biological effects of O6-methylguanine (O6-MeG) in DNA. Repairs alkylated guanine in DNA by stoichiometrically transferring the alkyl group at the O-6 p...
- Gene Name
- MGMT
- Uniprot ID
- P16455
- Uniprot Name
- Methylated-DNA--protein-cysteine methyltransferase
- Molecular Weight
- 21645.83 Da
References
- Guengerich FP, Fang Q, Liu L, Hachey DL, Pegg AE: O6-alkylguanine-DNA alkyltransferase: low pKa and high reactivity of cysteine 145. Biochemistry. 2003 Sep 23;42(37):10965-70. [Article]
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- S-nitrosoglutathione binding
- Specific Function
- Conjugation of reduced glutathione to a wide number of exogenous and endogenous hydrophobic electrophiles. Regulates negatively CDK5 activity via p25/p35 translocation to prevent neurodegeneration.
- Gene Name
- GSTP1
- Uniprot ID
- P09211
- Uniprot Name
- Glutathione S-transferase P
- Molecular Weight
- 23355.625 Da
References
- Goodrich JM, Basu N: Variants of glutathione s-transferase pi 1 exhibit differential enzymatic activity and inhibition by heavy metals. Toxicol In Vitro. 2012 Jun;26(4):630-5. doi: 10.1016/j.tiv.2012.02.005. Epub 2012 Feb 28. [Article]
Drug created at October 20, 2016 20:51 / Updated at June 12, 2020 16:53