Disodium;4-amino-3-[[4-[4-[(1-amino-4-sulfonatonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-1-sulfonate (CHEM012870)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 04:03:30 UTC
Update Date2016-11-09 01:14:40 UTC
Accession NumberCHEM012870
Identification
Common NameDisodium;4-amino-3-[[4-[4-[(1-amino-4-sulfonatonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-1-sulfonate
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • HPV EPA Chemicals
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Disodium 4-amino-3-[(e)-2-{4'-[(e)-2-(1-amino-4-sulfonatonaphthalen-2-yl)diazen-1-yl]-[1,1'-biphenyl]-4-yl}diazen-1-yl]naphthalene-1-sulfonic acidGenerator
Disodium 4-amino-3-[(e)-2-{4'-[(e)-2-(1-amino-4-sulphonatonaphthalen-2-yl)diazen-1-yl]-[1,1'-biphenyl]-4-yl}diazen-1-yl]naphthalene-1-sulphonateGenerator
Disodium 4-amino-3-[(e)-2-{4'-[(e)-2-(1-amino-4-sulphonatonaphthalen-2-yl)diazen-1-yl]-[1,1'-biphenyl]-4-yl}diazen-1-yl]naphthalene-1-sulphonic acidGenerator
CONGAZONE sodiumChEMBL
NSC-75913congo REDChEMBL
Chemical FormulaC32H22N6Na2O6S2
Average Molecular Mass696.663 g/mol
Monoisotopic Mass696.084 g/mol
CAS Registry Number573-58-0
IUPAC Namedisodium 4-amino-3-[(E)-2-(4-{4-[(E)-2-(1-amino-4-sulfonatonaphthalen-2-yl)diazen-1-yl]phenyl}phenyl)diazen-1-yl]naphthalene-1-sulfonate
Traditional Namedisodium 4-amino-3-[(E)-2-(4-{4-[(E)-2-(1-amino-4-sulfonatonaphthalen-2-yl)diazen-1-yl]phenyl}phenyl)diazen-1-yl]naphthalene-1-sulfonate
SMILES[Na+].[Na+].NC1=C(C=C(C2=CC=CC=C12)S([O-])(=O)=O)\N=N\C1=CC=C(C=C1)C1=CC=C(C=C1)\N=N\C1=C(N)C2=CC=CC=C2C(=C1)S([O-])(=O)=O
InChI IdentifierInChI=1S/C32H24N6O6S2.2Na/c33-31-25-7-3-1-5-23(25)29(45(39,40)41)17-27(31)37-35-21-13-9-19(10-14-21)20-11-15-22(16-12-20)36-38-28-18-30(46(42,43)44)24-6-2-4-8-26(24)32(28)34;;/h1-18H,33-34H2,(H,39,40,41)(H,42,43,44);;/q;2*+1/p-2/b37-35+,38-36+;;
InChI KeyIQFVPQOLBLOTPF-HKXUKFGYSA-L
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
  • Naphthalene sulfonate
  • 1-naphthalene sulfonic acid or derivatives
  • Naphthalene sulfonic acid or derivatives
  • 1-naphthalene sulfonate
  • Benzidine
  • Naphthalene
  • 1-sulfo,2-unsubstituted aromatic compound
  • Arylsulfonic acid or derivatives
  • Organic sulfonic acid or derivatives
  • Organosulfonic acid or derivatives
  • Organosulfonic acid
  • Sulfonyl
  • Azo compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic 1,3-dipolar compound
  • Organic alkali metal salt
  • Amine
  • Organic salt
  • Organic sodium salt
  • Primary amine
  • Organosulfur compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic 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 Solubility0.0009 g/LALOGPS
logP4.8ALOGPS
logP3.57ChemAxon
logS-5.9ALOGPS
pKa (Strongest Acidic)-4.1ChemAxon
pKa (Strongest Basic)0.45ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area215.88 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity181.14 m³·mol⁻¹ChemAxon
Polarizability68.29 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, Positivesplash10-0002-0010109000-bd561b04aeaf816edcb4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0005-0130259000-7a8ccbf3eb428652ad0dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-056r-0955100000-c5ab29f6fc6561bdddd2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0000009000-94e53e9dcda9f006bf16Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0000009000-94e53e9dcda9f006bf16Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-0000009000-94e53e9dcda9f006bf16Spectrum
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