2,3,5,6-Tetrachloronitrobenzene (CHEM017199)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 04:00:40 UTC
Update Date2016-11-09 01:15:33 UTC
Accession NumberCHEM017199
Identification
Common Name2,3,5,6-Tetrachloronitrobenzene
ClassSmall Molecule
DescriptionA C-nitro compound that is nitrobenzene in which the four hydrogens located ortho- and para- to the nitro group have been replaced by chlorines. A fungicide used to control dry rot, it is no longer approved for use within the European Union.
Contaminant Sources
  • FooDB Chemicals
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
2,3,5,6-TCNBChEBI
2,3,5,6-Tetrachlor-1-nitrobenzolChEBI
2,3,5,6-Tetrachloro-1-nitrobenzeneChEBI
2,3,5,6-TetrachloronitrobenzeneChEBI
AltritanChEBI
ArenaChEBI
BygranChEBI
EasytecChEBI
FolosanChEBI
FumiteChEBI
FusarexChEBI
HickstorChEBI
HystoreChEBI
MyfusanChEBI
NebulinChEBI
TCNBChEBI
TecnazenChEBI
TetrachloronitrobenzeneChEBI
TurbostoreChEBI
1,2,4, 5-Tetrachloro-3-nitrobenzeneHMDB
1,2,4,5-Tetrachloro-3-nitro-benzeneHMDB
2,3,5, 6-Tetrachloro-1-nitrobenzeneHMDB
2,3,5,6-Tetrachlor-3-nitrobenzolHMDB
3-Nitro-1,2,4,5-tetrachloro-benzeneHMDB
Ashlade TCNBHMDB
Benzene, tetrachloronitro- (9ci)HMDB
Chipman 3,142HMDB
Chipman 3142HMDB
Folosan DB 905HMDB
Folosan DB-905HMDB
Fumite TCNBHMDB
Fumite TCNB smokeHMDB
Fumite techalinHMDB
Fusarex gHMDB
Fusarex tHMDB
HystorHMDB
Hystor 10HMDB
HytecHMDB
NapotateHMDB
New hickstor 6HMDB
New hystorHMDB
New hystoreHMDB
Quad storeHMDB
Quad-keepHMDB
Storite SSHMDB
TecgranHMDB
Tecnazene, bsi, isoHMDB
TeknazenHMDB
TerraclorHMDB
Tripart arena 6HMDB
Tripart arena granulesHMDB
TubodustHMDB
TubostoreHMDB
TecnazineHMDB
Chemical FormulaC6HCl4NO2
Average Molecular Mass260.890 g/mol
Monoisotopic Mass258.876 g/mol
CAS Registry Number117-18-0
IUPAC Name1,2,4,5-tetrachloro-3-nitrobenzene
Traditional Name1,2,4,5-tetrachloro-3-nitrobenzene
SMILESClC1=CC(Cl)=C(Cl)C(=C1Cl)N(=O)=O
InChI IdentifierInChI=1S/C6HCl4NO2/c7-2-1-3(8)5(10)6(4(2)9)11(12)13/h1H
InChI KeyXQTLDIFVVHJORV-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as nitrobenzenes. Nitrobenzenes are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassNitrobenzenes
Direct ParentNitrobenzenes
Alternative Parents
Substituents
  • Nitrobenzene
  • Nitroaromatic compound
  • Chlorobenzene
  • Halobenzene
  • Aryl chloride
  • Aryl halide
  • C-nitro compound
  • Organic 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
  • Organochloride
  • Organohalogen compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0017 g/LALOGPS
logP4.09ALOGPS
logP4.33ChemAxon
logS-5.2ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area45.82 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity52.6 m³·mol⁻¹ChemAxon
Polarizability19.78 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-08fr-0190000000-d8fa685fd7a55a4f0470Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0090000000-365c3aee9338cee48d34Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0090000000-2352f26a74cfa17544acSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000t-1090000000-fd6ee0491271921e96b9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0090000000-99960be71288475e582dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0090000000-7218b34a10f0bbfc8e7fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4j-1390000000-fb2963dca35507d02795Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0090000000-f99a3dfe42a92720111dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0090000000-f99a3dfe42a92720111dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-0090000000-f99a3dfe42a92720111dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0090000000-4a410c9a08ca25950f33Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0090000000-4a410c9a08ca25950f33Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-0090000000-4a410c9a08ca25950f33Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0031808
FooDB IDFDB008482
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID21106573
ChEBI ID82044
PubChem Compound ID8330
Kegg Compound IDC18897
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=11409977
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=18800534
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=8851822
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=9064247
5.
6.
7.
8.
9. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.