CI Direct Blue 15 (CHEM016105)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-20 16:14:58 UTC
Update Date2016-11-09 01:15:20 UTC
Accession NumberCHEM016105
Identification
Common NameCI Direct Blue 15
ClassSmall Molecule
DescriptionAn organic sodium salt resulting from the formal condensation of Pontamine sky blue 5B (acid form) with four equivalents of sodium hydroxide.
Contaminant Sources
  • IARC Carcinogens Group 2B
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
C.I. 24400ChEBI
C.I. direct blue 15, tetrasodium saltChEBI
Chicago blue 4bChEBI
CI direct blue 15ChEBI
Tetrasodium 3,3'-((3,3'-dimethoxy(1,1'-biphenyl)-4,4'-diyl)bis(azo))bis(5-amino-4-hydroxynaphthalene-2,7-disulphonate)ChEBI
Tetrasodium 3,3'-((3,3'-dimethoxy(1,1'-biphenyl)-4,4'-diyl)bis(azo))bis(5-amino-4-hydroxynaphthalene-2,7-disulfonate)Generator
Tetrasodium 3,3'-((3,3'-dimethoxy(1,1'-biphenyl)-4,4'-diyl)bis(azo))bis(5-amino-4-hydroxynaphthalene-2,7-disulfonic acid)Generator
Tetrasodium 3,3'-((3,3'-dimethoxy(1,1'-biphenyl)-4,4'-diyl)bis(azo))bis(5-amino-4-hydroxynaphthalene-2,7-disulphonic acid)Generator
Tetrasodium 8-amino-2-[(e)-2-{4'-[(e)-2-(8-amino-1-oxido-3-sulfO-6-sulfonatonaphthalen-2-yl)diazen-1-yl]-3,3'-dimethoxy-[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]-3,3'-dimethoxy-[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]-3,3'-dimethoxy-[1,1'-biphenyl]-4-yl}diazen-1-yl]-3-sulphO-6-sulphonatonaphthalen-1-olic acidGenerator
Chemical FormulaC34H24N6Na4O16S4
Average Molecular Mass992.790 g/mol
Monoisotopic Mass991.972 g/mol
CAS Registry Number2429-74-5
IUPAC Nametetrasodium 8-amino-2-[(E)-2-{4'-[(E)-2-(8-amino-1-oxido-3-sulfo-6-sulfonatonaphthalen-2-yl)diazen-1-yl]-3,3'-dimethoxy-[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]-3,3'-dimethoxy-[1,1'-biphenyl]-4-yl}diazen-1-yl]-3-sulfo-6-sulfonatonaphthalen-1-olate
SMILES[Na+].[Na+].[Na+].[Na+].COC1=C(C=CC(=C1)C1=CC(OC)=C(C=C1)\N=N\C1=C([O-])C2=C(N)C=C(C=C2C=C1S(O)(=O)=O)S([O-])(=O)=O)\N=N\C1=C([O-])C2=C(N)C=C(C=C2C=C1S(O)(=O)=O)S([O-])(=O)=O
InChI IdentifierInChI=1S/C34H28N6O16S4.4Na/c1-55-25-9-15(3-5-23(25)37-39-31-27(59(49,50)51)11-17-7-19(57(43,44)45)13-21(35)29(17)33(31)41)16-4-6-24(26(10-16)56-2)38-40-32-28(60(52,53)54)12-18-8-20(58(46,47)48)14-22(36)30(18)34(32)42;;;;/h3-14,41-42H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54);;;;/q;4*+1/p-4/b39-37+,40-38+;;;;
InChI KeyOLSOUGWNONTDCK-GPTZEZBUSA-J
Chemical Taxonomy
Description belongs to the class of organic compounds known as beta propiolactones. These are organic compounds containing a four-member lactone (a cyclic ester).
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassLactones
Sub ClassBeta propiolactones
Direct ParentBeta propiolactones
Alternative Parents
Substituents
  • Beta_propiolactone
  • Oxetane
  • Carboxylic acid ester
  • Oxacycle
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
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 Solubility0.009 g/LALOGPS
logP1.29ALOGPS
logP-0.27ChemAxon
logS-5ALOGPS
pKa (Strongest Acidic)-4.2ChemAxon
pKa (Strongest Basic)2.31ChemAxon
Physiological Charge-4ChemAxon
Hydrogen Acceptor Count22ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area389.2 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity240.37 m³·mol⁻¹ChemAxon
Polarizability86.62 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, Positivesplash10-0006-0000000009-b6f55bb472ac80edbb42Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0000000009-b6f55bb472ac80edbb42Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-0000000009-b6f55bb472ac80edbb42Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0000000009-13c544e4f20ff2a2600dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-0000000009-13c544e4f20ff2a2600dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-0000000009-13c544e4f20ff2a2600dSpectrum
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 ID82305
PubChem Compound IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=12637962
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=8207858