C.I. Direct Blue 6 (CHEM004386)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 01:43:17 UTC
Update Date2016-11-09 01:09:20 UTC
Accession NumberCHEM004386
Identification
Common NameC.I. Direct Blue 6
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
Tetrasodium 8-amino-2-[(e)-2-{4'-[(e)-2-(8-amino-1-oxido-3-sulfO-6-sulfonatonaphthalen-2-yl)diazen-1-yl]-[1,1'-biphenyl]-4-yl}diazen-1-yl]-3-sulfO-6-sulfonatonaphthalen-1-olic acidGenerator
Tetrasodium 8-amino-2-[(e)-2-{4'-[(e)-2-(8-amino-1-oxido-3-sulphO-6-sulphonatonaphthalen-2-yl)diazen-1-yl]-[1,1'-biphenyl]-4-yl}diazen-1-yl]-3-sulphO-6-sulphonatonaphthalen-1-olateGenerator
Tetrasodium 8-amino-2-[(e)-2-{4'-[(e)-2-(8-amino-1-oxido-3-sulphO-6-sulphonatonaphthalen-2-yl)diazen-1-yl]-[1,1'-biphenyl]-4-yl}diazen-1-yl]-3-sulphO-6-sulphonatonaphthalen-1-olic acidGenerator
Chemical FormulaC32H20N6Na4O14S4
Average Molecular Mass932.740 g/mol
Monoisotopic Mass931.951 g/mol
CAS Registry Number2602-46-2
IUPAC Nametetrasodium 8-amino-2-[(E)-2-{4'-[(E)-2-(8-amino-1-oxido-3-sulfo-6-sulfonatonaphthalen-2-yl)diazen-1-yl]-[1,1'-biphenyl]-4-yl}diazen-1-yl]-3-sulfo-6-sulfonatonaphthalen-1-olate
Traditional Nametetrasodium 8-amino-2-[(E)-2-{4'-[(E)-2-(8-amino-1-oxido-3-sulfo-6-sulfonatonaphthalen-2-yl)diazen-1-yl]-[1,1'-biphenyl]-4-yl}diazen-1-yl]-3-sulfo-6-sulfonatonaphthalen-1-olate
SMILES[Na+].[Na+].[Na+].[Na+].NC1=C2C([O-])=C(\N=N\C3=CC=C(C=C3)C3=CC=C(C=C3)\N=N\C3=C([O-])C4=C(N)C=C(C=C4C=C3S(O)(=O)=O)S([O-])(=O)=O)C(=CC2=CC(=C1)S([O-])(=O)=O)S(O)(=O)=O
InChI IdentifierInChI=1S/C32H24N6O14S4.4Na/c33-23-13-21(53(41,42)43)9-17-11-25(55(47,48)49)29(31(39)27(17)23)37-35-19-5-1-15(2-6-19)16-3-7-20(8-4-16)36-38-30-26(56(50,51)52)12-18-10-22(54(44,45)46)14-24(34)28(18)32(30)40;;;;/h1-14,39-40H,33-34H2,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52);;;;/q;4*+1/p-4/b37-35+,38-36+;;;;
InChI KeyMPCYPRXRVWZKGF-OTGYWJPESA-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
  • 2-naphthalene sulfonate
  • Naphthalene sulfonic acid or derivatives
  • 2-naphthalene sulfonic acid or derivatives
  • Naphthalene sulfonate
  • 1-naphthol
  • Naphthalene
  • 1-sulfo,2-unsubstituted aromatic compound
  • Arylsulfonic acid or derivatives
  • 1-hydroxy-4-unsubstituted benzenoid
  • Sulfonyl
  • Organosulfonic acid
  • Organosulfonic acid or derivatives
  • Organic sulfonic acid or derivatives
  • Azo compound
  • Organic alkali metal salt
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organic sodium salt
  • Organic salt
  • Primary amine
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Amine
  • 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 Solubility0.008 g/LALOGPS
logP1.2ALOGPS
logP0.052ChemAxon
logS-5.1ALOGPS
pKa (Strongest Acidic)-4.2ChemAxon
pKa (Strongest Basic)2.35ChemAxon
Physiological Charge-4ChemAxon
Hydrogen Acceptor Count20ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area370.74 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity227.44 m³·mol⁻¹ChemAxon
Polarizability81 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, Positivesplash10-001i-0000000009-06330bbf6c1b952d9829Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0000000009-06330bbf6c1b952d9829Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-0000000009-06330bbf6c1b952d9829Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0000000009-24bb297014a088a35b19Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0000000009-24bb297014a088a35b19Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-0000000009-24bb297014a088a35b19Spectrum
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