C.I. Direct Red 2 (CHEM017071)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 03:54:19 UTC
Update Date2016-11-09 01:15:31 UTC
Accession NumberCHEM017071
Identification
Common NameC.I. Direct Red 2
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Disodium 4-amino-3-[(e)-2-{4'-[(e)-2-(1-amino-4-sulfonatonaphthalen-2-yl)diazen-1-yl]-3,3'-dimethyl-[1,1'-biphenyl]-4-yl}diazen-1-yl]naphthalene-1-sulfonic acidGenerator
Disodium 4-amino-3-[(e)-2-{4'-[(e)-2-(1-amino-4-sulphonatonaphthalen-2-yl)diazen-1-yl]-3,3'-dimethyl-[1,1'-biphenyl]-4-yl}diazen-1-yl]naphthalene-1-sulphonateGenerator
Disodium 4-amino-3-[(e)-2-{4'-[(e)-2-(1-amino-4-sulphonatonaphthalen-2-yl)diazen-1-yl]-3,3'-dimethyl-[1,1'-biphenyl]-4-yl}diazen-1-yl]naphthalene-1-sulphonic acidGenerator
Chemical FormulaC34H26N6Na2O6S2
Average Molecular Mass724.720 g/mol
Monoisotopic Mass724.115 g/mol
CAS Registry Number992-59-6
IUPAC Namedisodium 4-amino-3-[(E)-2-{4'-[(E)-2-(1-amino-4-sulfonatonaphthalen-2-yl)diazen-1-yl]-3,3'-dimethyl-[1,1'-biphenyl]-4-yl}diazen-1-yl]naphthalene-1-sulfonate
Traditional Namedisodium 4-amino-3-[(E)-2-{4'-[(E)-2-(1-amino-4-sulfonatonaphthalen-2-yl)diazen-1-yl]-3,3'-dimethyl-[1,1'-biphenyl]-4-yl}diazen-1-yl]naphthalene-1-sulfonate
SMILES[Na+].[Na+].CC1=CC(=CC=C1\N=N\C1=C(N)C2=CC=CC=C2C(=C1)S([O-])(=O)=O)C1=CC=C(\N=N\C2=C(N)C3=CC=CC=C3C(=C2)S([O-])(=O)=O)C(C)=C1
InChI IdentifierInChI=1S/C34H28N6O6S2.2Na/c1-19-15-21(11-13-27(19)37-39-29-17-31(47(41,42)43)23-7-3-5-9-25(23)33(29)35)22-12-14-28(20(2)16-22)38-40-30-18-32(48(44,45)46)24-8-4-6-10-26(24)34(30)36;;/h3-18H,35-36H2,1-2H3,(H,41,42,43)(H,44,45,46);;/q;2*+1/p-2/b39-37+,40-38+;;
InChI KeySUXCALIDMIIJCK-DVDDBBOFSA-L
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
  • Naphthalene sulfonic acid or derivatives
  • 1-naphthalene sulfonate
  • Naphthalene
  • Arylsulfonic acid or derivatives
  • 1-sulfo,2-unsubstituted aromatic compound
  • Toluene
  • Organic sulfonic acid or derivatives
  • Organosulfonic acid or derivatives
  • Organosulfonic acid
  • Sulfonyl
  • Azo compound
  • Organic alkali metal salt
  • Propargyl-type 1,3-dipolar organic compound
  • Organic 1,3-dipolar compound
  • Amine
  • Organic salt
  • Organic sodium salt
  • Hydrocarbon derivative
  • Organic oxide
  • Primary amine
  • Organosulfur compound
  • Organonitrogen compound
  • 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 Solubility0.00064 g/LALOGPS
logP4.97ALOGPS
logP4.66ChemAxon
logS-6ALOGPS
pKa (Strongest Acidic)-2.3ChemAxon
pKa (Strongest Basic)0.61ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area215.88 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity191.22 m³·mol⁻¹ChemAxon
Polarizability72.56 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, Positivesplash10-004i-0020304900-5a3a8fd275cfe498a249Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-003i-0140429200-f12bda446292215f7883Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-0963100000-9b9d209e10716097372aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0000000900-813bb63a818940ccea21Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0000000900-813bb63a818940ccea21Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-0000000900-813bb63a818940ccea21Spectrum
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