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1,3-Dinitrobenzene

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Data Packages
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Identification

Generic Name
1,3-Dinitrobenzene
DrugBank Accession Number
DB02680
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 168.107
Monoisotopic: 168.017106626
Chemical Formula
C6H4N2O4
Synonyms
  • 1,3-dinitro-benzene
  • 2,4-Dinitrobenzene
  • m-Dinitrobenzene
  • m-DNB
  • meta-Dinitrobenzene
External IDs
  • NSC-7189
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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
UMannan endo-1,4-beta-mannosidaseNot AvailableCellvibrio japonicus (strain Ueda107)
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 / 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 / C-nitro compound / Hydrocarbon derivative / Nitroaromatic compound / Nitrobenzene / Organic 1,3-dipolar compound / Organic nitro compound / Organic nitrogen compound / Organic oxide
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
dinitrobenzene (CHEBI:51397) / a small molecule (13-DINITROBENZENE)
Affected organisms
Not Available

Chemical Identifiers

UNII
DK8B627BU0
CAS number
99-65-0
InChI Key
WDCYWAQPCXBPJA-UHFFFAOYSA-N
InChI
InChI=1S/C6H4N2O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H
IUPAC Name
1,3-dinitrobenzene
SMILES
[O-][N+](=O)C1=CC(=CC=C1)[N+]([O-])=O

References

General References
Not Available
PubChem Compound
7452
PubChem Substance
46507875
ChemSpider
7172
ChEBI
51397
ChEMBL
CHEMBL114070
ZINC
ZINC000001683353
PDBe Ligand
NIN
Wikipedia
1,3-Dinitrobenzene
PDB Entries
1gvy / 1gw1 / 1rsm / 5o00

Clinical Trials

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Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.147 mg/mLALOGPS
logP1.7ALOGPS
logP1.85Chemaxon
logS-3.1ALOGPS
Physiological Charge0Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area86.28 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity38.7 m3·mol-1Chemaxon
Polarizability13.68 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.8804
Blood Brain Barrier+0.8909
Caco-2 permeable+0.575
P-glycoprotein substrateNon-substrate0.8754
P-glycoprotein inhibitor INon-inhibitor0.8935
P-glycoprotein inhibitor IINon-inhibitor0.9704
Renal organic cation transporterNon-inhibitor0.9052
CYP450 2C9 substrateNon-substrate0.8017
CYP450 2D6 substrateNon-substrate0.8407
CYP450 3A4 substrateNon-substrate0.5909
CYP450 1A2 substrateInhibitor0.876
CYP450 2C9 inhibitorNon-inhibitor0.9338
CYP450 2D6 inhibitorNon-inhibitor0.9535
CYP450 2C19 inhibitorNon-inhibitor0.8202
CYP450 3A4 inhibitorNon-inhibitor0.9133
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8785
Ames testAMES toxic0.9537
CarcinogenicityCarcinogens 0.5743
BiodegradationNot ready biodegradable0.8595
Rat acute toxicity2.9252 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8508
hERG inhibition (predictor II)Non-inhibitor0.9509
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
GC-MS Spectrum - EI-BGC-MSsplash10-0fb9-9100000000-ce6bfeb5ef2ced4681a2
GC-MS Spectrum - EI-BGC-MSsplash10-00pi-9200000000-c1a87d65c320c33184e3
GC-MS Spectrum - EI-BGC-MSsplash10-00pi-9200000000-97cd4c3ebec0ccbd0bca
Mass Spectrum (Electron Ionization)MSsplash10-00pi-9200000000-1fab7ad275aef5be69ad
MS/MS Spectrum - APCI-ITFT , negativeLC-MS/MSsplash10-000i-0900000000-38869faeae4bd7e73217
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]-136.5049914
predicted
DarkChem Lite v0.1.0
[M-H]-136.9085914
predicted
DarkChem Lite v0.1.0
[M-H]-119.53209
predicted
DeepCCS 1.0 (2019)
[M+H]+132.8482914
predicted
DarkChem Lite v0.1.0
[M+H]+137.4058914
predicted
DarkChem Lite v0.1.0
[M+H]+121.991356
predicted
DeepCCS 1.0 (2019)
[M+Na]+137.1016914
predicted
DarkChem Lite v0.1.0
[M+Na]+130.01617
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Mannan endo-1,4-beta-mannosidase
Kind
Protein
Organism
Cellvibrio japonicus (strain Ueda107)
Pharmacological action
Unknown
General Function
Mannan endo-1,4-beta-mannosidase activity
Specific Function
Catalyzes the endo hydrolysis of beta-1,4-linked mannan and galactomannan, but displays little activity towards other polysaccharides located in the plant cell wall (PubMed:11382747). Preferentiall...
Gene Name
manA
Uniprot ID
P49424
Uniprot Name
Mannan endo-1,4-beta-mannosidase
Molecular Weight
47486.99 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]

Drug created at June 13, 2005 13:24 / Updated at August 01, 2020 13:45