1,3-Naphthalenedisulfonic acid, 7-hydroxy-8-[2-[4'-[2-(4-hydroxyphenyl)diazenyl][1,1'-biphenyl]-4-yl]diazenyl]- (CHEM009477)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 03:05:41 UTC
Update Date2016-11-09 01:14:00 UTC
Accession NumberCHEM009477
Identification
Common Name1,3-Naphthalenedisulfonic acid, 7-hydroxy-8-[2-[4'-[2-(4-hydroxyphenyl)diazenyl][1,1'-biphenyl]-4-yl]diazenyl]-
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • HPV EPA Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(8Z)-7-oxo-8-(2-{4'-[2-(4-oxocyclohexa-2,5-dien-1-ylidene)hydrazin-1-yl]-[1,1'-biphenyl]-4-yl}hydrazin-1-ylidene)-7,8-dihydronaphthalene-1,3-disulfonateGenerator
(8Z)-7-oxo-8-(2-{4'-[2-(4-oxocyclohexa-2,5-dien-1-ylidene)hydrazin-1-yl]-[1,1'-biphenyl]-4-yl}hydrazin-1-ylidene)-7,8-dihydronaphthalene-1,3-disulphonateGenerator
(8Z)-7-oxo-8-(2-{4'-[2-(4-oxocyclohexa-2,5-dien-1-ylidene)hydrazin-1-yl]-[1,1'-biphenyl]-4-yl}hydrazin-1-ylidene)-7,8-dihydronaphthalene-1,3-disulphonic acidGenerator
Chemical FormulaC28H20N4O8S2
Average Molecular Mass604.610 g/mol
Monoisotopic Mass604.072 g/mol
CAS Registry Number117-33-9
IUPAC Name(8Z)-7-oxo-8-(2-{4'-[2-(4-oxocyclohexa-2,5-dien-1-ylidene)hydrazin-1-yl]-[1,1'-biphenyl]-4-yl}hydrazin-1-ylidene)-7,8-dihydronaphthalene-1,3-disulfonic acid
Traditional Name(8Z)-7-oxo-8-(2-{4'-[2-(4-oxocyclohexa-2,5-dien-1-ylidene)hydrazin-1-yl]-[1,1'-biphenyl]-4-yl}hydrazin-1-ylidene)naphthalene-1,3-disulfonic acid
SMILESOS(=O)(=O)C1=CC(=C2C(C=CC(=O)\C2=N/NC2=CC=C(C=C2)C2=CC=C(NN=C3C=CC(=O)C=C3)C=C2)=C1)S(O)(=O)=O
InChI IdentifierInChI=1S/C28H20N4O8S2/c33-23-12-10-22(11-13-23)30-29-20-6-1-17(2-7-20)18-3-8-21(9-4-18)31-32-28-25(34)14-5-19-15-24(41(35,36)37)16-26(27(19)28)42(38,39)40/h1-16,29,31H,(H,35,36,37)(H,38,39,40)/b32-28+
InChI KeyPCYZZONFKGFGEJ-VEWQFJOQSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBiphenyls and derivatives
Direct ParentBiphenyls and derivatives
Alternative Parents
Substituents
  • Biphenyl
  • Naphthalene
  • 1-sulfo,2-unsubstituted aromatic compound
  • Arylsulfonic acid or derivatives
  • Phenylhydrazine
  • Sulfonyl
  • Organosulfonic acid
  • Organosulfonic acid or derivatives
  • Organic sulfonic acid or derivatives
  • Cyclic ketone
  • Ketone
  • Hydrazone
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • 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 Solubility0.0063 g/LALOGPS
logP1.42ALOGPS
logP2.7ChemAxon
logS-5ALOGPS
pKa (Strongest Acidic)-3.3ChemAxon
pKa (Strongest Basic)5.35ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area191.66 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity160.99 m³·mol⁻¹ChemAxon
Polarizability60.21 ųChemAxon
Number of Rings5ChemAxon
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, Positivesplash10-0a4r-0010179000-14eb67b5fbfc4d241c97Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0596-3091151000-e1006c61e8ee3f3a5eeaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05po-5380910000-949e8a751305cfd77489Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0211019000-edc5187b82ddc03ee34cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0uk9-3314298000-d3f2c9303a8e7c4960caSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0apr-7893400000-e075f951ce920a3adc47Spectrum
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