3,3'-Dichlorobenzidine sulfate (CHEM004556)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 01:50:54 UTC
Update Date2016-11-09 01:09:22 UTC
Accession NumberCHEM004556
Identification
Common Name3,3'-Dichlorobenzidine sulfate
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • Clean Air Act Chemicals
  • HPV EPA Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
3,3'-Dichloro-[1,1'-biphenyl]-4,4'-diamine; bis(sulfate)Generator
3,3'-Dichloro-[1,1'-biphenyl]-4,4'-diamine; bis(sulphate)Generator
3,3'-Dichloro-[1,1'-biphenyl]-4,4'-diamine; bis(sulphuric acid)Generator
3,3'-DICHLOROBENZIDINE sulfuric acidGenerator
3,3'-DICHLOROBENZIDINE sulphateGenerator
3,3'-DICHLOROBENZIDINE sulphuric acidGenerator
Chemical FormulaC12H14Cl2N2O8S2
Average Molecular Mass449.270 g/mol
Monoisotopic Mass447.957 g/mol
CAS Registry Number64969-34-2
IUPAC Name3,3'-dichloro-[1,1'-biphenyl]-4,4'-diamine; bis(sulfuric acid)
Traditional Name3,3'-dichloro-[1,1'-biphenyl]-4,4'-diamine; bis(sulfuric acid)
SMILESOS(O)(=O)=O.OS(O)(=O)=O.NC1=C(Cl)C=C(C=C1)C1=CC(Cl)=C(N)C=C1
InChI IdentifierInChI=1S/C12H10Cl2N2.2H2O4S/c13-9-5-7(1-3-11(9)15)8-2-4-12(16)10(14)6-8;2*1-5(2,3)4/h1-6H,15-16H2;2*(H2,1,2,3,4)
InChI KeyPMZNABNRKYMIKT-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as 3,3'-disubstituted benzidines. These are organic compounds containing a benzidine skeleton, which is substituted only at the 3- and 3'-positions.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBiphenyls and derivatives
Direct Parent3,3'-disubstituted benzidines
Alternative Parents
Substituents
  • 3,3'-disubstituted benzidine
  • Polychlorinated biphenyl
  • Chlorinated biphenyl
  • Aniline or substituted anilines
  • Chlorobenzene
  • Halobenzene
  • Sulfuric acid
  • Aryl chloride
  • Aryl halide
  • Organic sulfuric acid or derivatives
  • Primary amine
  • Organic oxygen compound
  • Organonitrogen compound
  • Organochloride
  • Organohalogen compound
  • Amine
  • Organic nitrogen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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 Solubility0.014 g/LALOGPS
logP3.6ALOGPS
logP3.17ChemAxon
logS-4.3ALOGPS
pKa (Strongest Basic)2.95ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area52.04 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity70.2 m³·mol⁻¹ChemAxon
Polarizability25.47 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0000900000-f07e72b71e0876bccd87Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0000900000-f07e72b71e0876bccd87Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-0000900000-f07e72b71e0876bccd87Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0000900000-c15dc660a330b947d96cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0000900000-c15dc660a330b947d96cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-0000900000-c15dc660a330b947d96cSpectrum
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 ID62235
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available