ORANGE B (CHEM007015)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 02:20:29 UTC
Update Date2016-11-09 01:09:51 UTC
Accession NumberCHEM007015
Identification
Common NameORANGE B
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Disodium 4-{2-[3-(ethoxycarbonyl)-5-oxo-1-(4-sulfonatophenyl)-4,5-dihydro-1H-pyrazol-4-ylidene]hydrazin-1-yl}naphthalene-1-sulfonic acidGenerator
Disodium 4-{2-[3-(ethoxycarbonyl)-5-oxo-1-(4-sulphonatophenyl)-4,5-dihydro-1H-pyrazol-4-ylidene]hydrazin-1-yl}naphthalene-1-sulphonateGenerator
Disodium 4-{2-[3-(ethoxycarbonyl)-5-oxo-1-(4-sulphonatophenyl)-4,5-dihydro-1H-pyrazol-4-ylidene]hydrazin-1-yl}naphthalene-1-sulphonic acidGenerator
Chemical FormulaC22H16N4Na2O9S2
Average Molecular Mass590.490 g/mol
Monoisotopic Mass590.015 g/mol
CAS Registry Number15139-76-1
IUPAC Namedisodium 4-{2-[3-(ethoxycarbonyl)-5-oxo-1-(4-sulfonatophenyl)-4,5-dihydro-1H-pyrazol-4-ylidene]hydrazin-1-yl}naphthalene-1-sulfonate
Traditional Namedisodium 4-{2-[3-(ethoxycarbonyl)-5-oxo-1-(4-sulfonatophenyl)pyrazol-4-ylidene]hydrazin-1-yl}naphthalene-1-sulfonate
SMILES[Na+].[Na+].CCOC(=O)C1=NN(C(=O)C1=NNC1=CC=C(C2=CC=CC=C12)S([O-])(=O)=O)C1=CC=C(C=C1)S([O-])(=O)=O
InChI IdentifierInChI=1S/C22H18N4O9S2.2Na/c1-2-35-22(28)20-19(21(27)26(25-20)13-7-9-14(10-8-13)36(29,30)31)24-23-17-11-12-18(37(32,33)34)16-6-4-3-5-15(16)17;;/h3-12,23H,2H2,1H3,(H,29,30,31)(H,32,33,34);;/q;2*+1/p-2
InChI KeyMOTXFCOYZTWBBB-UHFFFAOYSA-L
Chemical Taxonomy
Description belongs to the class of organic compounds known as 1-naphthalene sulfonates. These are organic aromatic compounds that contain a naphthalene moiety that carries a sulfonic acid group at the 1-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 Parent1-naphthalene sulfonates
Alternative Parents
Substituents
  • 1-naphthalene sulfonate
  • 1-naphthalene sulfonic acid or derivatives
  • Benzenesulfonate
  • Benzenesulfonyl group
  • 1-sulfo,2-unsubstituted aromatic compound
  • Arylsulfonic acid or derivatives
  • Phenylhydrazine
  • Pyrazolinone
  • Monocyclic benzene moiety
  • Sulfonyl
  • Organosulfonic acid
  • Organosulfonic acid or derivatives
  • Organic sulfonic acid or derivatives
  • Pyrazoline
  • Carboxylic acid ester
  • Azacycle
  • Organic alkali metal salt
  • Organoheterocyclic compound
  • Monocarboxylic acid or derivatives
  • Hydrazone
  • Carboxylic acid derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organic sodium salt
  • Organic salt
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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 Solubility0.0074 g/LALOGPS
logP2.36ALOGPS
logP0.15ChemAxon
logS-4.9ALOGPS
pKa (Strongest Acidic)-2.8ChemAxon
pKa (Strongest Basic)-2.1ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area197.76 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity128.79 m³·mol⁻¹ChemAxon
Polarizability51.88 ųChemAxon
Number of Rings4ChemAxon
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, Positivesplash10-0a4i-0090040000-76a6fce477b6b53cab8aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000l-0033950000-8708eb3d76a5fac695c5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-056r-0950000000-2fb9ba4823706f7c9ea1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0000090000-8bb2f6c3e2fb27e18bb1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0000090000-8bb2f6c3e2fb27e18bb1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000i-0000090000-8bb2f6c3e2fb27e18bb1Spectrum
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 ID5362511
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available