C.I. Direct Red 81 disodium salt (CHEM017743)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 04:35:54 UTC
Update Date2016-11-09 01:15:39 UTC
Accession NumberCHEM017743
Identification
Common NameC.I. Direct Red 81 disodium salt
ClassSmall Molecule
Description
Contaminant Sources
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
C. i. direct red 81MeSH
Solaminrot 4bMeSH
DR 81 StainMeSH
Sirius red 4bMeSH
Benzo fast red 8BLMeSH
Direct red 81MeSH
Disodium 6-benzamido-3-sulfO-2-(2-{4-[2-(4-sulfonatophenyl)diazen-1-yl]phenyl}diazen-1-yl)naphthalen-1-olic acidGenerator
Disodium 6-benzamido-3-sulphO-2-(2-{4-[2-(4-sulphonatophenyl)diazen-1-yl]phenyl}diazen-1-yl)naphthalen-1-olateGenerator
Disodium 6-benzamido-3-sulphO-2-(2-{4-[2-(4-sulphonatophenyl)diazen-1-yl]phenyl}diazen-1-yl)naphthalen-1-olic acidGenerator
Chemical FormulaC29H19N5Na2O8S2
Average Molecular Mass675.600 g/mol
Monoisotopic Mass675.047 g/mol
CAS Registry Number2610-11-9
IUPAC Namedisodium 6-benzamido-3-sulfo-2-(2-{4-[2-(4-sulfonatophenyl)diazen-1-yl]phenyl}diazen-1-yl)naphthalen-1-olate
Traditional Namedisodium 6-benzamido-3-sulfo-2-(2-{4-[2-(4-sulfonatophenyl)diazen-1-yl]phenyl}diazen-1-yl)naphthalen-1-olate
SMILES[Na+].[Na+].OS(=O)(=O)C1=CC2=CC(NC(=O)C3=CC=CC=C3)=CC=C2C([O-])=C1N=NC1=CC=C(C=C1)N=NC1=CC=C(C=C1)S([O-])(=O)=O
InChI IdentifierInChI=1S/C29H21N5O8S2.2Na/c35-28-25-15-12-23(30-29(36)18-4-2-1-3-5-18)16-19(25)17-26(44(40,41)42)27(28)34-33-21-8-6-20(7-9-21)31-32-22-10-13-24(14-11-22)43(37,38)39;;/h1-17,35H,(H,30,36)(H,37,38,39)(H,40,41,42);;/q;2*+1/p-2
InChI KeyUFUQRRYHIHJMPB-UHFFFAOYSA-L
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
  • Azobenzene
  • 2-naphthalene sulfonic acid or derivatives
  • 2-naphthalene sulfonate
  • Benzenesulfonate
  • Arylsulfonic acid or derivatives
  • 1-sulfo,2-unsubstituted aromatic compound
  • Benzamide
  • Benzoic acid or derivatives
  • Benzenesulfonyl group
  • Benzoyl
  • Phenoxide
  • Monocyclic benzene moiety
  • Organic sulfonic acid or derivatives
  • Sulfonyl
  • Organosulfonic acid or derivatives
  • Organosulfonic acid
  • Secondary carboxylic acid amide
  • Azo compound
  • Carboxamide group
  • Organic alkali metal salt
  • Carboxylic acid derivative
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Organic sodium salt
  • Hydrocarbon derivative
  • Organic oxide
  • Organosulfur compound
  • Organic salt
  • Organic oxygen compound
  • Organopnictogen 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 Solubility0.0036 g/LALOGPS
logP3.04ALOGPS
logP2.87ChemAxon
logS-5.3ALOGPS
pKa (Strongest Acidic)-3.3ChemAxon
pKa (Strongest Basic)-0.1ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area213.17 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity179.33 m³·mol⁻¹ChemAxon
Polarizability63.87 ųChemAxon
Number of Rings5ChemAxon
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, Positivesplash10-004i-0000009000-4f4d31cdc91ba0a8b700Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0110009000-64c77981f1175bb3b41eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-4900000000-2712ebc81fd414e3fd26Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0000009000-3a743be6bb6cd1226480Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0000009000-3a743be6bb6cd1226480Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-0000009000-3a743be6bb6cd1226480Spectrum
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 ID17462
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available