C.I. Direct Brown 95 (CHEM004506)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 01:47:34 UTC
Update Date2016-11-09 01:09:21 UTC
Accession NumberCHEM004506
Identification
Common NameC.I. Direct Brown 95
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • Clean Air Act Chemicals
  • HPV EPA Chemicals
  • IARC Carcinogens General
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Copper(2+) ion disodium 2-(2-{4'-[2-(3-carboxy-4-oxidophenyl)diazen-1-yl]-[1,1'-biphenyl]-4-yl}diazen-1-yl)-4-[(e)-2-(2-oxido-5-sulfophenyl)diazen-1-yl]benzene-1,3-bis(olic acid)Generator
Copper(2+) ion disodium 2-(2-{4'-[2-(3-carboxy-4-oxidophenyl)diazen-1-yl]-[1,1'-biphenyl]-4-yl}diazen-1-yl)-4-[(e)-2-(2-oxido-5-sulphophenyl)diazen-1-yl]benzene-1,3-bis(olate)Generator
Copper(2+) ion disodium 2-(2-{4'-[2-(3-carboxy-4-oxidophenyl)diazen-1-yl]-[1,1'-biphenyl]-4-yl}diazen-1-yl)-4-[(e)-2-(2-oxido-5-sulphophenyl)diazen-1-yl]benzene-1,3-bis(olic acid)Generator
Chemical FormulaC31H18CuN6Na2O9S
Average Molecular Mass760.100 g/mol
Monoisotopic Mass758.995 g/mol
CAS Registry Number16071-86-6
IUPAC Namecopper(2+) ion disodium 2-(2-{4'-[2-(3-carboxy-4-oxidophenyl)diazen-1-yl]-[1,1'-biphenyl]-4-yl}diazen-1-yl)-4-[(E)-2-(2-oxido-5-sulfophenyl)diazen-1-yl]benzene-1,3-bis(olate)
Traditional Namecopper(2+) ion disodium 2-(2-{4'-[2-(3-carboxy-4-oxidophenyl)diazen-1-yl]-[1,1'-biphenyl]-4-yl}diazen-1-yl)-4-[(E)-2-(2-oxido-5-sulfophenyl)diazen-1-yl]benzene-1,3-bis(olate)
SMILES[Na+].[Na+].[Cu++].OC(=O)C1=C([O-])C=CC(=C1)N=NC1=CC=C(C=C1)C1=CC=C(C=C1)N=NC1=C([O-])C=CC(\N=N\C2=C([O-])C=CC(=C2)S(O)(=O)=O)=C1[O-]
InChI IdentifierInChI=1S/C31H22N6O9S.Cu.2Na/c38-26-12-9-21(15-23(26)31(42)43)34-32-19-5-1-17(2-6-19)18-3-7-20(8-4-18)33-37-29-28(40)14-11-24(30(29)41)35-36-25-16-22(47(44,45)46)10-13-27(25)39;;;/h1-16,38-41H,(H,42,43)(H,44,45,46);;;/q;+2;2*+1/p-4/b34-32?,36-35+,37-33?;;;
InChI KeyHZBTZQVWJPRVDN-NQSQUIFHSA-J
Chemical Taxonomy
Description belongs to the class of organic compounds known as benzidines. These are organic compounds containing the benzidine skeleton, made up of a biphenyl ring system substituted at the 4- and 4'-positions with a unsubstituted amine group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBiphenyls and derivatives
Direct ParentBenzidines
Alternative Parents
Substituents
  • Benzidine
  • Azobenzene
  • Benzenesulfonate
  • Benzenesulfonyl group
  • 1-sulfo,2-unsubstituted aromatic compound
  • Benzoic acid
  • Benzoic acid or derivatives
  • Arylsulfonic acid or derivatives
  • Benzoyl
  • Phenoxide
  • Vinylogous acid
  • Sulfonyl
  • Organosulfonic acid
  • Organosulfonic acid or derivatives
  • Organic sulfonic acid or derivatives
  • Azo compound
  • Organic alkali metal salt
  • Organic transition metal salt
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organic copper salt
  • Organic sodium salt
  • Organic salt
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • 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 Solubility0.0034 g/LALOGPS
logP4.98ALOGPS
logP7.16ChemAxon
logS-5.4ALOGPS
pKa (Strongest Acidic)-3.5ChemAxon
pKa (Strongest Basic)0.17ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count15ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area258.07 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity222.15 m³·mol⁻¹ChemAxon
Polarizability65.13 ųChemAxon
Number of Rings5ChemAxon
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, Positivesplash10-03di-0000000900-f04ce223b7bde4900c53Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0000000900-f04ce223b7bde4900c53Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-0000000900-f04ce223b7bde4900c53Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0000000900-1c0c320d5326e9ba39cbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0000000900-1c0c320d5326e9ba39cbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-0000000900-1c0c320d5326e9ba39cbSpectrum
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 IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available