Showing Compound Card for Pentachloronitrobenzene (CDB006317)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraProtein targetPathwaysConcentrationsLinksReferencesXML
Record Information
Version1.0
Created at2020-07-28 20:27:01 UTC
Updated at2020-11-18 16:40:17 UTC
CannabisDB IDCDB006317
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NamePentachloronitrobenzene
DescriptionQuintozene, also known as PCNB or avicol, 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. Based on a literature review a significant number of articles have been published on Quintozene.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2,3,4,5,6-PentachloronitrobenzeneChEBI
AvicolChEBI
BatrilexChEBI
BotrilexChEBI
BrassicolChEBI
EarthcideChEBI
FartoxChEBI
FolosanChEBI
FungiclorChEBI
NitropentachlorobenzeneChEBI
PCNBChEBI
PentachlornitrobenzolChEBI
PentagenChEBI
PhomasanChEBI
PKHNCChEBI
TerrachlorChEBI
TerraclorChEBI
TerrafunChEBI
TilcarexChEBI
PentachloronitrobenzeneKegg
Chemical FormulaC6Cl5NO2
Average Molecular Weight295.335
Monoisotopic Molecular Weight292.837166784
IUPAC Name1,2,3,4,5-pentachloro-6-nitrobenzene
Traditional Namepentachloronitrobenzene
CAS Registry Number82-68-8
SMILES
ClC1=C(Cl)C(Cl)=C(C(Cl)=C1Cl)N(=O)=O
InChI Identifier
InChI=1S/C6Cl5NO2/c7-1-2(8)4(10)6(12(13)14)5(11)3(1)9
InChI KeyLKPLKUMXSAEKID-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
Ontology
Not Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting Point44°CNot Available
Boiling Point328°CNot Available
Water SolubilityNot AvailableNot Available
logPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP4.73ALOGPS
logP4.93ChemAxon
logS-5.8ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area45.82 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity57.41 m³·mol⁻¹ChemAxon
Polarizability21.86 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
EI-MSMass Spectrum (Electron Ionization)splash10-000j-1290000000-20a7d6eea8dce105e2392014-09-20View Spectrum
Predicted GC-MSQuintozene, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSQuintozene, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0090000000-f4cb0522e4d8612a45d72016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0090000000-20e54bfb70553245c9352016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00lu-0090000000-8a992d3cd276832ef3ac2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0090000000-bcd6d207d52046c14e472016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-0090000000-ca089a8fe5a1cc59bd782016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01po-1090000000-a75ed7512fa2f592dc602016-08-03View Spectrum
NMR
TypeDescriptionView
1D NMR13C NMR Spectrum (1D, 25.16 MHz, CDCl3, experimental)Spectrum
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0256248
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID6464
KEGG Compound IDC14338
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkPentachloronitrobenzene
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID34908
References
General ReferencesNot Available