1,3-Dinitrobenzene

Identification

Name
1,3-Dinitrobenzene
Accession Number
DB02680  (EXPT02350)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
  • 1,3-dinitro-benzene
  • 2,4-Dinitrobenzene
  • m-Dinitrobenzene
  • m-DNB
  • meta-Dinitrobenzene
External IDs
NSC-7189
Categories
UNII
DK8B627BU0
CAS number
99-65-0
Weight
Average: 168.107
Monoisotopic: 168.017106626
Chemical Formula
C6H4N2O4
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

Pharmacology

Indication
Not Available
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
Toxicity
Not Available
Affected organisms
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

References

General References
Not Available
External Links
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

Clinical Trials
Not Available

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
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available
MS/MS Spectrum - APCI-ITFT , negativeLC-MS/MSsplash10-000i-0900000000-38869faeae4bd7e73217
1H NMR Spectrum1D NMRNot Applicable
13C NMR Spectrum1D NMRNot Applicable

Taxonomy

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
Nitrobenzene / Nitroaromatic compound / Organic nitro compound / C-nitro compound / Organic 1,3-dipolar compound / Propargyl-type 1,3-dipolar organic compound / Allyl-type 1,3-dipolar organic compound / Organic oxoazanium / Organic nitrogen compound / Organic oxygen compound
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
dinitrobenzene (CHEBI:51397) / a small molecule (13-DINITROBENZENE)

Targets

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. [PubMed:17139284]
  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. [PubMed:17016423]

Drug created on June 13, 2005 07:24 / Updated on April 02, 2020 02:15

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