C.I. Direct Blue 218 (CHEM004534)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 01:49:15 UTC
Update Date2016-11-09 01:09:22 UTC
Accession NumberCHEM004534
Identification
Common NameC.I. Direct Blue 218
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • Clean Air Act Chemicals
  • HPV EPA Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Dicopper(2+) ion tetrasodium 4,4'-bis[(Z)-2-(8-amino-1-oxido-3,6-disulfonatonaphthalen-2-yl)diazen-1-yl]-[1,1'-biphenyl]-3,3'-bis(olic acid)Generator
Dicopper(2+) ion tetrasodium 4,4'-bis[(Z)-2-(8-amino-1-oxido-3,6-disulphonatonaphthalen-2-yl)diazen-1-yl]-[1,1'-biphenyl]-3,3'-bis(olate)Generator
Dicopper(2+) ion tetrasodium 4,4'-bis[(Z)-2-(8-amino-1-oxido-3,6-disulphonatonaphthalen-2-yl)diazen-1-yl]-[1,1'-biphenyl]-3,3'-bis(olic acid)Generator
Chemical FormulaC32H16Cu2N6Na4O16S4
Average Molecular Mass1087.800 g/mol
Monoisotopic Mass1085.769 g/mol
CAS Registry Number28407-37-6
IUPAC Namedicopper(2+) ion tetrasodium 4,4'-bis[(Z)-2-(8-amino-1-oxido-3,6-disulfonatonaphthalen-2-yl)diazen-1-yl]-[1,1'-biphenyl]-3,3'-bis(olate)
Traditional Namedicopper(2+) ion tetrasodium 4,4'-bis[(Z)-2-(8-amino-1-oxido-3,6-disulfonatonaphthalen-2-yl)diazen-1-yl]-[1,1'-biphenyl]-3,3'-bis(olate)
SMILES[Na+].[Na+].[Na+].[Na+].[Cu++].[Cu++].NC1=C2C([O-])=C(\N=N/C3=C([O-])C=C(C=C3)C3=CC([O-])=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/C32H24N6O16S4.2Cu.4Na/c33-19-11-17(55(43,44)45)5-15-9-25(57(49,50)51)29(31(41)27(15)19)37-35-21-3-1-13(7-23(21)39)14-2-4-22(24(40)8-14)36-38-30-26(58(52,53)54)10-16-6-18(56(46,47)48)12-20(34)28(16)32(30)42;;;;;;/h1-12,39-42H,33-34H2,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54);;;;;;/q;2*+2;4*+1/p-8/b37-35-,38-36-;;;;;;
InChI KeyGWEZPAIPHHUMTI-QTSXORJLSA-F
Chemical Taxonomy
Description belongs to the class of organic compounds known as 2-naphthalene sulfonates. These are organic aromatic compounds that contain a naphthalene moiety that carries a sulfonic acid group at the 2-position. Naphthalene is a bicyclic compound that is made up of two fused benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassNaphthalenes
Sub ClassNaphthalene sulfonic acids and derivatives
Direct Parent2-naphthalene sulfonates
Alternative Parents
Substituents
  • 2-naphthalene sulfonic acid or derivatives
  • 2-naphthalene sulfonate
  • Arylsulfonic acid or derivatives
  • 1-sulfo,2-unsubstituted aromatic compound
  • Organic sulfonic acid or derivatives
  • Organosulfonic acid or derivatives
  • Organosulfonic acid
  • Sulfonyl
  • Azo compound
  • Metalloheterocycle
  • Oxacycle
  • Azacycle
  • Organic alkali metal salt
  • Organic metal salt
  • Propargyl-type 1,3-dipolar organic compound
  • Organic 1,3-dipolar compound
  • Organoheterocyclic compound
  • Organic transition metal salt
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic nitrogen compound
  • Organic oxygen compound
  • Amine
  • Organonitrogen compound
  • Organooxygen compound
  • Organic salt
  • Organosulfur compound
  • Organic sodium salt
  • Primary amine
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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 Solubility0.021 g/LALOGPS
logP3.79ALOGPS
logP4.26ChemAxon
logS-4.8ALOGPS
pKa (Strongest Acidic)-3.2ChemAxon
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge-5ChemAxon
Hydrogen Acceptor Count22ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area422.52 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity250.26 m³·mol⁻¹ChemAxon
Polarizability73.83 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, Positivesplash10-000i-9000000000-b798eabfd2b9d2c8e4b2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-9000000000-b798eabfd2b9d2c8e4b2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-9000000000-b798eabfd2b9d2c8e4b2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-9000000000-a995a818ad68b257876aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-9000000000-a995a818ad68b257876aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-9000000000-a995a818ad68b257876aSpectrum
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