NAV

Dinitrochlorobenzene

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
3D
Similar Structures
Weight
Average: 202.552
Monoisotopic: 201.978134301
Chemical Formula
C6H3ClN2O4
Synonyms
  • 1-chloro-2,4-dinitrobenzene
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UMethylated-DNA--protein-cysteine methyltransferaseNot AvailableHumans
UGlutathione S-transferase PNot AvailableHumans
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
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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 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
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
PhaseStatusPurposeConditionsCount
1CompletedTreatmentHuman Immunodeficiency Virus (HIV) Infections1
Not AvailableCompletedTreatmentHuman Immunodeficiency Virus (HIV) Infections1

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
PropertyValueSource
Water Solubility0.0366 mg/mLALOGPS
logP2.29ALOGPS
logP2.46Chemaxon
logS-3.7ALOGPS
Physiological Charge0Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area91.64 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity45.51 m3·mol-1Chemaxon
Polarizability15.73 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
GC-MS Spectrum - EI-BGC-MSsplash10-0w59-9530000000-7ea2caea63400fe591c1
Mass Spectrum (Electron Ionization)MSsplash10-0gz9-9420000000-4d294e9fc091f8cae0d6
MS/MS Spectrum - APCI-ITFT , negativeLC-MS/MSsplash10-00di-0900000000-85303c0c3a1f120d7a74
1H NMR Spectrum1D NMRNot Applicable
13C NMR Spectrum1D NMRNot Applicable
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-138.2032422
predicted
DarkChem Lite v0.1.0
[M-H]-135.66144
predicted
DeepCCS 1.0 (2019)
[M+H]+138.8576422
predicted
DarkChem Lite v0.1.0
[M+H]+138.05621
predicted
DeepCCS 1.0 (2019)
[M+Na]+138.5104422
predicted
DarkChem Lite v0.1.0
[M+Na]+146.12054
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Methylated-DNA--protein-cysteine methyltransferase
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
  1. 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]
Details2. Glutathione 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
  1. 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