C.I. Acid Red 114 (CHEM004433)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 01:44:59 UTC
Update Date2016-11-09 01:09:21 UTC
Accession NumberCHEM004433
Identification
Common NameC.I. Acid Red 114
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • Clean Air Act Chemicals
  • HPV EPA Chemicals
  • IARC Carcinogens Group 2B
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Disodium 1-[(e)-2-{3,3'-dimethyl-4'-[(e)-2-{4-[(4-methylbenzenesulfonyl)oxy]phenyl}diazen-1-yl]-[1,1'-biphenyl]-4-yl}diazen-1-yl]-8-sulfO-6-sulfonatonaphthalen-2-olic acidGenerator
Disodium 1-[(e)-2-{3,3'-dimethyl-4'-[(e)-2-{4-[(4-methylbenzenesulphonyl)oxy]phenyl}diazen-1-yl]-[1,1'-biphenyl]-4-yl}diazen-1-yl]-8-sulphO-6-sulphonatonaphthalen-2-olateGenerator
Disodium 1-[(e)-2-{3,3'-dimethyl-4'-[(e)-2-{4-[(4-methylbenzenesulphonyl)oxy]phenyl}diazen-1-yl]-[1,1'-biphenyl]-4-yl}diazen-1-yl]-8-sulphO-6-sulphonatonaphthalen-2-olic acidGenerator
Chemical FormulaC37H28N4Na2O10S3
Average Molecular Mass830.810 g/mol
Monoisotopic Mass830.076 g/mol
CAS Registry Number6459-94-5
IUPAC Namedisodium 1-[(E)-2-{3,3'-dimethyl-4'-[(E)-2-{4-[(4-methylbenzenesulfonyl)oxy]phenyl}diazen-1-yl]-[1,1'-biphenyl]-4-yl}diazen-1-yl]-8-sulfo-6-sulfonatonaphthalen-2-olate
Traditional Namedisodium 1-[(E)-2-{3,3'-dimethyl-4'-[(E)-2-{4-[(4-methylbenzenesulfonyl)oxy]phenyl}diazen-1-yl]-[1,1'-biphenyl]-4-yl}diazen-1-yl]-8-sulfo-6-sulfonatonaphthalen-2-olate
SMILES[Na+].[Na+].CC1=CC=C(C=C1)S(=O)(=O)OC1=CC=C(C=C1)\N=N\C1=CC=C(C=C1C)C1=CC=C(\N=N\C2=C([O-])C=CC3=CC(=CC(=C23)S(O)(=O)=O)S([O-])(=O)=O)C(C)=C1
InChI IdentifierInChI=1S/C37H30N4O10S3.2Na/c1-22-4-13-30(14-5-22)54(49,50)51-29-11-9-28(10-12-29)38-39-32-15-6-25(18-23(32)2)26-7-16-33(24(3)19-26)40-41-37-34(42)17-8-27-20-31(52(43,44)45)21-35(36(27)37)53(46,47)48;;/h4-21,42H,1-3H3,(H,43,44,45)(H,46,47,48);;/q;2*+1/p-2/b39-38+,41-40+;;
InChI KeyHNBQFKZSMFFZQY-WEUAPPMUSA-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
  • 1-naphthalene sulfonic acid or derivatives
  • 2-naphthalene sulfonic acid or derivatives
  • Naphthalene sulfonic acid or derivatives
  • 1-naphthalene sulfonate
  • 2-naphthalene sulfonate
  • Azobenzene
  • Naphthalene sulfonate
  • 2-naphthol
  • Benzenesulfonate ester
  • P-methylbenzenesulfonate
  • Tosyl compound
  • Naphthalene
  • Benzenesulfonate
  • Arylsulfonic acid or derivatives
  • Benzenesulfonyl group
  • 1-sulfo,2-unsubstituted aromatic compound
  • Phenoxy compound
  • 1-hydroxy-2-unsubstituted benzenoid
  • Toluene
  • Organosulfonic acid ester
  • Organic sulfonic acid or derivatives
  • Organosulfonic acid or derivatives
  • Sulfonyl
  • Organosulfonic acid
  • Azo compound
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic alkali metal salt
  • Organic salt
  • Organic oxide
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic sodium salt
  • 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 Solubility0.00081 g/LALOGPS
logP3.61ALOGPS
logP6.47ChemAxon
logS-6ALOGPS
pKa (Strongest Acidic)-3.4ChemAxon
pKa (Strongest Basic)0.52ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count13ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area227.44 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity218.94 m³·mol⁻¹ChemAxon
Polarizability80.27 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, Positivesplash10-001i-0020130190-e4d78f709ab2225558d3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-017l-4900354330-9dbf8bda7495bfe90676Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fr6-8961832100-6e12230b5f37f0aeb87bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0000000090-e1fb20539ae4f265b817Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0000000090-e1fb20539ae4f265b817Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-0000000090-e1fb20539ae4f265b817Spectrum
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