5-amino-4-hydroxy-3-[(2-hydroxy-5-nitrophenyl)azo]naphthalene-2,7-disulfonic acid (CHEM044726)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 12:31:07 UTC
Update Date2016-11-09 01:23:12 UTC
Accession NumberCHEM044726
Identification
Common Name5-amino-4-hydroxy-3-[(2-hydroxy-5-nitrophenyl)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-3-[2-(2-hydroxy-5-nitrophenyl)hydrazin-1-ylidene]-4-oxo-3,4-dihydronaphthalene-2,7-disulfonateGenerator
(3E)-5-Amino-3-[2-(2-hydroxy-5-nitrophenyl)hydrazin-1-ylidene]-4-oxo-3,4-dihydronaphthalene-2,7-disulphonateGenerator
(3E)-5-Amino-3-[2-(2-hydroxy-5-nitrophenyl)hydrazin-1-ylidene]-4-oxo-3,4-dihydronaphthalene-2,7-disulphonic acidGenerator
Chemical FormulaC16H12N4O10S2
Average Molecular Mass484.410 g/mol
Monoisotopic Mass483.999 g/mol
CAS Registry NumberNot Available
IUPAC Name(3E)-5-amino-3-[2-(2-hydroxy-5-nitrophenyl)hydrazin-1-ylidene]-4-oxo-3,4-dihydronaphthalene-2,7-disulfonic acid
Traditional Name(3E)-5-amino-3-[2-(2-hydroxy-5-nitrophenyl)hydrazin-1-ylidene]-4-oxonaphthalene-2,7-disulfonic acid
SMILESNC1=C2C(=O)\C(=N/NC3=C(O)C=CC(=C3)N(=O)=O)C(=CC2=CC(=C1)S(O)(=O)=O)S(O)(=O)=O
InChI IdentifierInChI=1S/C16H12N4O10S2/c17-10-6-9(31(25,26)27)3-7-4-13(32(28,29)30)15(16(22)14(7)10)19-18-11-5-8(20(23)24)1-2-12(11)21/h1-6,18,21H,17H2,(H,25,26,27)(H,28,29,30)/b19-15-
InChI KeyUNJCYXUDAPTLRZ-CYVLTUHYSA-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
  • Nitrophenol
  • Naphthalene
  • 1-sulfo,2-unsubstituted aromatic compound
  • Nitrobenzene
  • Arylsulfonic acid or derivatives
  • Nitroaromatic compound
  • Aryl ketone
  • Phenylhydrazine
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Monocyclic benzene moiety
  • Vinylogous amide
  • Sulfonyl
  • Organosulfonic acid
  • Organosulfonic acid or derivatives
  • Organic sulfonic acid or derivatives
  • Organic nitro compound
  • C-nitro compound
  • Ketone
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Allyl-type 1,3-dipolar organic compound
  • Organic oxoazanium
  • 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 Solubility0.049 g/LALOGPS
logP-0.75ALOGPS
logP-1.5ChemAxon
logS-4ALOGPS
pKa (Strongest Acidic)-3.2ChemAxon
pKa (Strongest Basic)4.04ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count13ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area242.27 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity113.14 m³·mol⁻¹ChemAxon
Polarizability43.09 ųChemAxon
Number of Rings3ChemAxon
Bioavailability0ChemAxon
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, Positivesplash10-014r-0000900000-be3ef86f8cd9ff244acaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0kmi-0396400000-2bc236c021400b168868Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-3942000000-679878056d6e415be851Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0111900000-e70568652a1fcf62218cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0ugi-2492500000-ab918def5d76c5fae651Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01q9-5960000000-1e2c3d19fa0caef35addSpectrum
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 ID9575979
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available