Evans blue (CHEM016061)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-20 16:12:59 UTC
Update Date2016-11-09 01:15:19 UTC
Accession NumberCHEM016061
Identification
Common NameEvans blue
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • IARC Carcinogens Group 3
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Tetrasodium 8-amino-2-[(e)-2-{4'-[(e)-2-(8-amino-1-oxido-7-sulfO-5-sulfonatonaphthalen-2-yl)diazen-1-yl]-3,3'-dimethyl-[1,1'-biphenyl]-4-yl}diazen-1-yl]-7-sulfO-5-sulfonatonaphthalen-1-olic acidGenerator
Tetrasodium 8-amino-2-[(e)-2-{4'-[(e)-2-(8-amino-1-oxido-7-sulphO-5-sulphonatonaphthalen-2-yl)diazen-1-yl]-3,3'-dimethyl-[1,1'-biphenyl]-4-yl}diazen-1-yl]-7-sulphO-5-sulphonatonaphthalen-1-olateGenerator
Tetrasodium 8-amino-2-[(e)-2-{4'-[(e)-2-(8-amino-1-oxido-7-sulphO-5-sulphonatonaphthalen-2-yl)diazen-1-yl]-3,3'-dimethyl-[1,1'-biphenyl]-4-yl}diazen-1-yl]-7-sulphO-5-sulphonatonaphthalen-1-olic acidGenerator
Azovan blueChEMBL
Azovan sodiumChEMBL
Chemical FormulaC34H24N6Na4O14S4
Average Molecular Mass960.790 g/mol
Monoisotopic Mass959.982 g/mol
CAS Registry Number314-13-6
IUPAC Nametetrasodium 8-amino-2-[(E)-2-{4'-[(E)-2-(8-amino-1-oxido-7-sulfo-5-sulfonatonaphthalen-2-yl)diazen-1-yl]-3,3'-dimethyl-[1,1'-biphenyl]-4-yl}diazen-1-yl]-7-sulfo-5-sulfonatonaphthalen-1-olate
Traditional Nametetrasodium 8-amino-2-[(E)-2-{4'-[(E)-2-(8-amino-1-oxido-7-sulfo-5-sulfonatonaphthalen-2-yl)diazen-1-yl]-3,3'-dimethyl-[1,1'-biphenyl]-4-yl}diazen-1-yl]-7-sulfo-5-sulfonatonaphthalen-1-olate
SMILES[Na+].[Na+].[Na+].[Na+].CC1=CC(=CC=C1\N=N\C1=C([O-])C2=C(C=C1)C(=CC(=C2N)S(O)(=O)=O)S([O-])(=O)=O)C1=CC=C(\N=N\C2=C([O-])C3=C(C=C2)C(=CC(=C3N)S(O)(=O)=O)S([O-])(=O)=O)C(C)=C1
InChI IdentifierInChI=1S/C34H28N6O14S4.4Na/c1-15-11-17(3-7-21(15)37-39-23-9-5-19-25(55(43,44)45)13-27(57(49,50)51)31(35)29(19)33(23)41)18-4-8-22(16(2)12-18)38-40-24-10-6-20-26(56(46,47)48)14-28(58(52,53)54)32(36)30(20)34(24)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 KeyATNOAWAQFYGAOY-GPTZEZBUSA-J
Chemical Taxonomy
Description belongs to the class of organic compounds known as 3,3'-disubstituted benzidines. These are organic compounds containing a benzidine skeleton, which is substituted only at the 3- and 3'-positions.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBiphenyls and derivatives
Direct Parent3,3'-disubstituted benzidines
Alternative Parents
Substituents
  • 3,3'-disubstituted benzidine
  • Naphthalene sulfonate
  • 1-naphthalene sulfonic acid or derivatives
  • 2-naphthalene sulfonic acid or derivatives
  • Naphthalene sulfonic acid or derivatives
  • 1-naphthalene sulfonate
  • 2-naphthalene sulfonate
  • 1-naphthol
  • Naphthalene
  • Arylsulfonic acid or derivatives
  • 1-sulfo,2-unsubstituted aromatic compound
  • 1-hydroxy-4-unsubstituted benzenoid
  • Toluene
  • Sulfonyl
  • Organic sulfonic acid or derivatives
  • Organosulfonic acid or derivatives
  • Organosulfonic acid
  • Azo compound
  • Organic alkali metal salt
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Amine
  • Organic salt
  • Organic sodium salt
  • Hydrocarbon derivative
  • Primary amine
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • 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 Solubility0.0052 g/LALOGPS
logP1.44ALOGPS
logP-2.7ChemAxon
logS-5.3ALOGPS
pKa (Strongest Acidic)-3.2ChemAxon
pKa (Strongest Basic)-1.9ChemAxon
Physiological Charge-4ChemAxon
Hydrogen Acceptor Count20ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area370.74 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity237.52 m³·mol⁻¹ChemAxon
Polarizability85.14 ųChemAxon
Number of Rings6ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0bt9-0000000009-a1434a96adf7cfec9ce2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0000000009-a9e7bb56c06a63334216Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0000000009-a9e7bb56c06a63334216Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-0000000009-a9e7bb56c06a63334216Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0000000009-a8c021f30a62513d73b5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0000000009-a8c021f30a62513d73b5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-0000000009-a8c021f30a62513d73b5Spectrum
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 IDDB09361
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 IDC19422
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available