Benzenesulfonic acid, 2,5-dichloro-4-[4,5-dihydro-3-methyl-5-oxo-4-[2-(4-sulfophenyl)diazenyl]-1H-pyrazol-1-yl]-, sodium salt (1:2) (CHEM013243)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 04:10:28 UTC
Update Date2016-11-09 01:14:45 UTC
Accession NumberCHEM013243
Identification
Common NameBenzenesulfonic acid, 2,5-dichloro-4-[4,5-dihydro-3-methyl-5-oxo-4-[2-(4-sulfophenyl)diazenyl]-1H-pyrazol-1-yl]-, sodium salt (1:2)
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • HPV EPA Chemicals
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Disodium 2,5-dichloro-4-{3-methyl-5-oxo-4-[(e)-2-(4-sulfonatophenyl)diazen-1-yl]-4,5-dihydro-1H-pyrazol-1-yl}benzene-1-sulfonic acidGenerator
Disodium 2,5-dichloro-4-{3-methyl-5-oxo-4-[(e)-2-(4-sulphonatophenyl)diazen-1-yl]-4,5-dihydro-1H-pyrazol-1-yl}benzene-1-sulphonateGenerator
Disodium 2,5-dichloro-4-{3-methyl-5-oxo-4-[(e)-2-(4-sulphonatophenyl)diazen-1-yl]-4,5-dihydro-1H-pyrazol-1-yl}benzene-1-sulphonic acidGenerator
Chemical FormulaC16H10Cl2N4Na2O7S2
Average Molecular Mass551.280 g/mol
Monoisotopic Mass549.916 g/mol
CAS Registry Number6359-98-4
IUPAC Namedisodium 2,5-dichloro-4-{3-methyl-5-oxo-4-[(E)-2-(4-sulfonatophenyl)diazen-1-yl]-4,5-dihydro-1H-pyrazol-1-yl}benzene-1-sulfonate
Traditional Namedisodium yellow 2G
SMILES[Na+].[Na+].CC1=NN(C(=O)C1\N=N\C1=CC=C(C=C1)S([O-])(=O)=O)C1=CC(Cl)=C(C=C1Cl)S([O-])(=O)=O
InChI IdentifierInChI=1S/C16H12Cl2N4O7S2.2Na/c1-8-15(20-19-9-2-4-10(5-3-9)30(24,25)26)16(23)22(21-8)13-6-12(18)14(7-11(13)17)31(27,28)29;;/h2-7,15H,1H3,(H,24,25,26)(H,27,28,29);;/q;2*+1/p-2/b20-19+;;
InChI KeyFTZLWXQKVFFWLY-LLIZZRELSA-L
Chemical Taxonomy
Description belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentAlpha amino acids and derivatives
Alternative Parents
Substituents
  • Alpha-amino acid or derivatives
  • Benzenesulfonate
  • Arylsulfonic acid or derivatives
  • Benzenesulfonyl group
  • 1-sulfo,2-unsubstituted aromatic compound
  • 1,4-dichlorobenzene
  • Chlorobenzene
  • Halobenzene
  • Aryl chloride
  • Aryl halide
  • Monocyclic benzene moiety
  • Pyrazolinone
  • Benzenoid
  • Pyrazoline
  • Organic sulfonic acid or derivatives
  • Organosulfonic acid or derivatives
  • Organosulfonic acid
  • Sulfonyl
  • Azo compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic 1,3-dipolar compound
  • Organoheterocyclic compound
  • Organic metal halide
  • Azacycle
  • Organic alkali metal salt
  • Organonitrogen compound
  • Organochloride
  • Organohalogen compound
  • Organopnictogen compound
  • Organic salt
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxide
  • Organooxygen compound
  • Organosulfur compound
  • Organic nitrogen compound
  • Organic sodium salt
  • Organic oxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic 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 Solubility0.0065 g/LALOGPS
logP2.71ALOGPS
logP-1.2ChemAxon
logS-4.9ALOGPS
pKa (Strongest Acidic)-2.6ChemAxon
pKa (Strongest Basic)-3.2ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area171.79 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity109.77 m³·mol⁻¹ChemAxon
Polarizability45.16 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0000090000-f8c4d9b3af4fb4fd5e87Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0000090000-b7cfe60ea7743c40021eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fs9-5934200000-e4360368722314a2ebf5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0000090000-8ecd089523952692186cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0000090000-8ecd089523952692186cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-0000090000-8ecd089523952692186cSpectrum
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