Nitroblue tetrazolium dichloride (CHEM019201)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 05:54:27 UTC
Update Date2016-11-09 01:15:57 UTC
Accession NumberCHEM019201
Identification
Common NameNitroblue tetrazolium dichloride
ClassSmall Molecule
DescriptionAn organic chloride salt having nitro blue tetrazolium(2+) as the counterion.
Contaminant Sources
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2,2'-(3,3'-Dimethoxy-[1,1'-biphenyl]-4,4'-diyl)bis[3-(4-nitrophenyl)-5-phenyl-2H-tetrazol-3-ium] dichlorideChEBI
3,3'-[3,3'-Dimethoxy(1,1'-biphenyl)-4,4'-diyl]bis[2-(4-nitrophenyl)-5-phenyl-2H-tetrazolium] dichlorideChEBI
5,5'-Diphenyl-3,3'-bis(4-nitrophenyl)-2,2'-(3,3'-dimethoxybiphenyl-4,4'-ylene)ditetrazolium dichlorideChEBI
NBTChEBI
Nitro blue tetrazoliumChEBI
Nitro blue tetrazolium chlorideChEBI
Nitroblue tetrazolium chlorideChEBI
p-Nitro blue tetrazolium chlorideChEBI
3,3'-[3,3'-Dimethoxy(1,1'-biphenyl)-4,4'-diyl]bis[2-(4-nitrophenyl)-5-phenyl-2H-tetrazolium] dichlorideChEBI
Blue, nitrotetrazoliumMeSH
Nitroblue tetrazoliumMeSH
Nitroblue, tetrazoliumMeSH
nitro-BTMeSH
Tetrazolium, nitroblueMeSH
Nitrotetrazolium blueMeSH
Tetrazolium nitroblueMeSH
Chemical FormulaC40H30Cl2N10O6
Average Molecular Mass817.640 g/mol
Monoisotopic Mass816.173 g/mol
CAS Registry Number298-83-9
IUPAC Name2-{3,3'-dimethoxy-4'-[3-(4-nitrophenyl)-5-phenyl-3H-1,2λ⁵,3,4-tetrazol-2-ylium-2-yl]-[1,1'-biphenyl]-4-yl}-3-(4-nitrophenyl)-5-phenyl-3H-1,2λ⁵,3,4-tetrazol-2-ylium dichloride
Traditional Name2-{3,3'-dimethoxy-4'-[3-(4-nitrophenyl)-5-phenyl-1,2λ⁵,3,4-tetrazol-2-ylium-2-yl]-[1,1'-biphenyl]-4-yl}-3-(4-nitrophenyl)-5-phenyl-1,2λ⁵,3,4-tetrazol-2-ylium dichloride
SMILES[Cl-].[Cl-].COC1=C(C=CC(=C1)C1=CC(OC)=C(C=C1)[N+]1=NC(=NN1C1=CC=C(C=C1)N(=O)=O)C1=CC=CC=C1)[N+]1=NC(=NN1C1=CC=C(C=C1)N(=O)=O)C1=CC=CC=C1
InChI IdentifierInChI=1S/C40H30N10O6.2ClH/c1-55-37-25-29(13-23-35(37)47-43-39(27-9-5-3-6-10-27)41-45(47)31-15-19-33(20-16-31)49(51)52)30-14-24-36(38(26-30)56-2)48-44-40(28-11-7-4-8-12-28)42-46(48)32-17-21-34(22-18-32)50(53)54;;/h3-26H,1-2H3;2*1H/q+2;;/p-2
InChI KeyFSVCQIDHPKZJSO-UHFFFAOYSA-L
Chemical Taxonomy
Description belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBiphenyls and derivatives
Direct ParentBiphenyls and derivatives
Alternative Parents
Substituents
  • Biphenyl
  • Phenyltetrazole
  • Nitrobenzene
  • Methoxyaniline
  • Phenoxy compound
  • Nitroaromatic compound
  • Anisole
  • Methoxybenzene
  • Phenol ether
  • Alkyl aryl ether
  • Azole
  • Heteroaromatic compound
  • Tetrazole
  • C-nitro compound
  • Organic nitro compound
  • Ether
  • Azacycle
  • Organic oxoazanium
  • Organoheterocyclic compound
  • Allyl-type 1,3-dipolar organic compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic 1,3-dipolar compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Organooxygen compound
  • Organic chloride salt
  • Organopnictogen compound
  • Organic salt
  • Organic oxide
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic 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 Solubility0.00035 g/LALOGPS
logP3.49ALOGPS
logP4.42ChemAxon
logS-6.4ALOGPS
pKa (Strongest Basic)-1.7ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area179.28 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity275.26 m³·mol⁻¹ChemAxon
Polarizability78.48 ųChemAxon
Number of Rings8ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0000000090-6d1ca5516e9aa4c7aab5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0000000090-6d1ca5516e9aa4c7aab5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-0000000090-6d1ca5516e9aa4c7aab5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0000000090-12907bc342d4517049e0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0000000090-12907bc342d4517049e0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-0000000090-12907bc342d4517049e0Spectrum
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 IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI ID9505
PubChem Compound ID9281
Kegg Compound IDC13503
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available