4-amino-5-hydroxy-3,6-bis[[4-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]azo]naphthalene-2,7-disulfonic acid (CHEM044382)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 12:09:14 UTC
Update Date2016-11-09 01:23:07 UTC
Accession NumberCHEM044382
Identification
Common Name4-amino-5-hydroxy-3,6-bis[[4-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]azo]naphthalene-2,7-disulfonic acid
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(3E)-5-Amino-4-oxo-6-[(e)-2-{4-[2-(sulfooxy)ethanesulfonyl]phenyl}diazen-1-yl]-3-(2-{4-[2-(sulfooxy)ethanesulfonyl]phenyl}hydrazin-1-ylidene)-3,4-dihydronaphthalene-2,7-disulfonateGenerator
(3E)-5-Amino-4-oxo-6-[(e)-2-{4-[2-(sulphooxy)ethanesulphonyl]phenyl}diazen-1-yl]-3-(2-{4-[2-(sulphooxy)ethanesulphonyl]phenyl}hydrazin-1-ylidene)-3,4-dihydronaphthalene-2,7-disulphonateGenerator
(3E)-5-Amino-4-oxo-6-[(e)-2-{4-[2-(sulphooxy)ethanesulphonyl]phenyl}diazen-1-yl]-3-(2-{4-[2-(sulphooxy)ethanesulphonyl]phenyl}hydrazin-1-ylidene)-3,4-dihydronaphthalene-2,7-disulphonic acidGenerator
Chemical FormulaC26H25N5O19S6
Average Molecular Mass903.860 g/mol
Monoisotopic Mass902.947 g/mol
CAS Registry NumberNot Available
IUPAC Name(3E)-5-amino-4-oxo-6-[(E)-2-{4-[2-(sulfooxy)ethanesulfonyl]phenyl}diazen-1-yl]-3-(2-{4-[2-(sulfooxy)ethanesulfonyl]phenyl}hydrazin-1-ylidene)-3,4-dihydronaphthalene-2,7-disulfonic acid
Traditional Name(6E)-4-amino-5-oxo-3-[(E)-2-{4-[2-(sulfooxy)ethanesulfonyl]phenyl}diazen-1-yl]-6-(2-{4-[2-(sulfooxy)ethanesulfonyl]phenyl}hydrazin-1-ylidene)naphthalene-2,7-disulfonic acid
SMILESNC1=C2C(=O)\C(=N/NC3=CC=C(C=C3)S(=O)(=O)CCOS(O)(=O)=O)C(=CC2=CC(=C1\N=N\C1=CC=C(C=C1)S(=O)(=O)CCOS(O)(=O)=O)S(O)(=O)=O)S(O)(=O)=O
InChI IdentifierInChI=1S/C26H25N5O19S6/c27-23-22-15(13-20(53(37,38)39)24(23)30-28-16-1-5-18(6-2-16)51(33,34)11-9-49-55(43,44)45)14-21(54(40,41)42)25(26(22)32)31-29-17-3-7-19(8-4-17)52(35,36)12-10-50-56(46,47)48/h1-8,13-14,29H,9-12,27H2,(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48)/b30-28+,31-25-
InChI KeyXYBCAFJZVSKKOH-WOXNDJTMSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings.
KingdomOrganic compounds
Super ClassBenzenoids
ClassNaphthalenes
Sub ClassNot Available
Direct ParentNaphthalenes
Alternative Parents
Substituents
  • Naphthalene
  • Benzenesulfonyl group
  • 1-sulfo,2-unsubstituted aromatic compound
  • Arylsulfonic acid or derivatives
  • Aryl ketone
  • Phenylhydrazine
  • Sulfuric acid ester
  • Alkyl sulfate
  • Sulfate-ester
  • Sulfuric acid monoester
  • Monocyclic benzene moiety
  • Vinylogous amide
  • Sulfonyl
  • Organosulfonic acid
  • Organosulfonic acid or derivatives
  • Organic sulfonic acid or derivatives
  • Sulfone
  • Organic sulfuric acid or derivatives
  • Ketone
  • Azo compound
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Hydrazone
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Primary amine
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Amine
  • 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 Solubility0.041 g/LALOGPS
logP-0.56ALOGPS
logP-6.3ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)-3.7ChemAxon
pKa (Strongest Basic)4.04ChemAxon
Physiological Charge-4ChemAxon
Hydrogen Acceptor Count22ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area396.42 ŲChemAxon
Rotatable Bond Count16ChemAxon
Refractivity197.74 m³·mol⁻¹ChemAxon
Polarizability83.41 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, Positivesplash10-06tr-0010006691-fe37d6ee946de6e05f3eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0lkj-0000141290-65ded20d31e82ffa4c41Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05ds-1241598000-9b5c5de86d94f66242dcSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00fs-2022219352-875b5acce3d763cc3a44Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00sm-9450534460-841b542778762fc7be44Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-2192010000-44261b689171e758e3e9Spectrum
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