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Showing Compound Paraquat (FDB011120)

Record Information
Version1.0
Creation date2010-04-08 22:09:28 UTC
Update date2015-07-20 22:38:09 UTC
Primary IDFDB011120
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameParaquat
DescriptionParaquat dichloride, also known as dimethyl viologen or paraquat dication, belongs to the class of organic compounds known as bipyridines and oligopyridines. These are organic compounds containing two pyridine rings linked to each other. Paraquat dichloride is possibly neutral. Paraquat dichloride is a potentially toxic compound.
CAS Number4685-14-7
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
1,1'-Dimethyl-4,4'-bipyridiniumChEBI
1,1'-Dimethyl-4,4'-bipyridyldiyliumChEBI
Dimethyl viologenChEBI
Methyl viologen ion(2+)ChEBI
N,N'-dimethyl-4,4'-bipyridiniumChEBI
N,N'-dimethyl-4,4'-bipyridinium dicationChEBI
Paraquat dicationChEBI
Paraquat ionChEBI
GramoxoneHMDB
Viologen, methylHMDB
Paragreen aHMDB
Methyl viologenHMDB
1,1'-Dimethyl-[4,4'-bipyridin]-1,1'-diiumbiospider
1,1'-Dimethyl-4,4'-bipyridinium cationbiospider
1,1'-Dimethyl-4,4'-bipyridinium saltbiospider
1,1'-Dimethyl-4,4'-bipyridiumbiospider
1,1'-Dimethyl-4,4'-bipyridyldiylium ion (8CI)biospider
Dextronebiospider
Methyl viologen (2+)biospider
MV(2+)db_source
N,N'-Dimethyl-4,4'-bipyridiniumbiospider
N,N'-Dimethyl-4,4'-bipyridinium dicationbiospider
N,N'-Dimethyl-4,4'-bipyridyl(2+)db_source
N,N'-Dimethyl-gamma,gamma'-dipyridyliumbiospider
Paraquat, ANSI, BSI, ISO, JMAF, WSSAdb_source
Starfirebiospider
Weedolbiospider
Predicted Properties
PropertyValueSource
Water Solubility0.00016 g/LALOGPS
logP-4.2ALOGPS
logP-6.7ChemAxon
logS-6.2ALOGPS
Physiological Charge2ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area7.76 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity59.19 m³·mol⁻¹ChemAxon
Polarizability22 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC12H14N2
IUPAC name1,1'-dimethyl-[4,4'-bipyridine]-1,1'-diium
InChI IdentifierInChI=1S/C12H14N2/c1-13-7-3-11(4-8-13)12-5-9-14(2)10-6-12/h3-10H,1-2H3/q+2
InChI KeyINFDPOAKFNIJBF-UHFFFAOYSA-N
Isomeric SMILESC[N+]1=CC=C(C=C1)C1=CC=[N+](C)C=C1
Average Molecular Weight186.253
Monoisotopic Molecular Weight186.115698458
Classification
Description Belongs to the class of organic compounds known as bipyridines and oligopyridines. These are organic compounds containing two pyridine rings linked to each other.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyridines and derivatives
Sub ClassBipyridines and oligopyridines
Direct ParentBipyridines and oligopyridines
Alternative Parents
Substituents
  • Bipyridine
  • 4,4p-bipyridinium
  • N-methylpyridinium
  • Pyridinium
  • Heteroaromatic compound
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Organic cation
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effect

Health effect:

Disposition

Route of exposure:

Source:

Biological location:

Role

Environmental role:

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 77.38%; H 7.58%; N 15.04%DFC
Melting Point300 oC
Boiling PointNot Available
Experimental Water Solubility620 mg/mLWAUCHOPE,RD et al. (1992)
Experimental logP-4.22PLATFORD,RF (1983)
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MSNot Available
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-8e105da1b5a413b7cded2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0900000000-ef5d5e61533df6c42e3e2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00yr-3900000000-42168478ffe7524d86622016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-26e90595decaaf33fd6f2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0900000000-85b4cce5855b8138989f2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00n0-1900000000-db10deb753c3a3973cc92016-08-03View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDC14701
Pubchem Compound ID15939
Pubchem Substance IDNot Available
ChEBI ID34905
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDFZK09-A:FZK09-A
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDParaquat
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference