Dinitrochlorobenzene
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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
- Weight
- Average: 202.552
Monoisotopic: 201.978134301 - Chemical Formula
- C6H3ClN2O4
- Synonyms
- 1-chloro-2,4-dinitrobenzene
Pharmacology
- Indication
Not Available
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- 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. 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
- 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 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 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]- 138.2032422 predictedDarkChem Lite v0.1.0 [M-H]- 135.66144 predictedDeepCCS 1.0 (2019) [M+H]+ 138.8576422 predictedDarkChem Lite v0.1.0 [M+H]+ 138.05621 predictedDeepCCS 1.0 (2019) [M+Na]+ 138.5104422 predictedDarkChem Lite v0.1.0 [M+Na]+ 146.12054 predictedDeepCCS 1.0 (2019)
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]
2. DetailsGlutathione S-transferase P
- 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