Benzidine orange (CHEM011959)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 03:47:23 UTC
Update Date2016-11-09 01:14:29 UTC
Accession NumberCHEM011959
Identification
Common NameBenzidine orange
ClassSmall Molecule
Description
Contaminant Sources
  • HPV EPA Chemicals
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
Orange ZHMeSH
Chemical FormulaC32H24Cl2N8O2
Average Molecular Mass623.500 g/mol
Monoisotopic Mass622.140 g/mol
CAS Registry Number3520-72-7
IUPAC Name(4E)-4-[2-(3,3'-dichloro-4'-{2-[(4E)-3-methyl-5-oxo-1-phenyl-4,5-dihydro-1H-pyrazol-4-ylidene]hydrazin-1-yl}-[1,1'-biphenyl]-4-yl)hydrazin-1-ylidene]-3-methyl-1-phenyl-4,5-dihydro-1H-pyrazol-5-one
Traditional Name(4E)-4-[2-(3,3'-dichloro-4'-{2-[(4E)-3-methyl-5-oxo-1-phenylpyrazol-4-ylidene]hydrazin-1-yl}-[1,1'-biphenyl]-4-yl)hydrazin-1-ylidene]-5-methyl-2-phenylpyrazol-3-one
SMILESCC1=NN(C(=O)\C1=N\NC1=C(Cl)C=C(C=C1)C1=CC(Cl)=C(N\N=C2/C(C)=NN(C2=O)C2=CC=CC=C2)C=C1)C1=CC=CC=C1
InChI IdentifierInChI=1S/C32H24Cl2N8O2/c1-19-29(31(43)41(39-19)23-9-5-3-6-10-23)37-35-27-15-13-21(17-25(27)33)22-14-16-28(26(34)18-22)36-38-30-20(2)40-42(32(30)44)24-11-7-4-8-12-24/h3-18,35-36H,1-2H3/b37-29+,38-30+
InChI KeyYFIMMXDLMXFWGF-UDEUAJILSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as polychlorinated biphenyls. These are organic compounds containing at least two chlorine atoms attached to either benzene ring of the biphenyl moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBiphenyls and derivatives
Direct ParentPolychlorinated biphenyls
Alternative Parents
Substituents
  • Polychlorinated biphenyl
  • Phenylhydrazine
  • Halobenzene
  • Chlorobenzene
  • Pyrazolinone
  • Aryl halide
  • Aryl chloride
  • Pyrazoline
  • Azacycle
  • Organoheterocyclic compound
  • Hydrazone
  • Carboxylic acid derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Organochloride
  • Organohalogen compound
  • Carbonyl group
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
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 Solubility0.0041 g/LALOGPS
logP6ALOGPS
logP8.88ChemAxon
logS-5.2ALOGPS
pKa (Strongest Acidic)4.96ChemAxon
pKa (Strongest Basic)-0.014ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area114.12 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity172.74 m³·mol⁻¹ChemAxon
Polarizability66.99 ųChemAxon
Number of Rings6ChemAxon
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, Positivesplash10-00di-0100309000-e4428366f36f31ab95e8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00dr-1905356000-2a0192388fa3248f8ae8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00dr-3922300000-7fe503ca4b8e1404a260Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0500009000-d46df6265db004540c2bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-2900348000-ac04b8499e7bffac85eaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-044r-4900340000-b128c1387c994f72bdf0Spectrum
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 IDNot Available
PubChem Compound ID9570133
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available