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Showing Compound 5-Amino-4-hydroxy-3-(phenylazo)-2,7-naphthalenedisulfonic acid (FDB011411)

Record Information
Version1.0
Creation date2010-04-08 22:09:37 UTC
Update date2015-07-20 22:40:16 UTC
Primary IDFDB011411
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name5-Amino-4-hydroxy-3-(phenylazo)-2,7-naphthalenedisulfonic acid
Description5-Amino-4-hydroxy-3-(phenylazo)-2,7-naphthalenedisulfonic acid belongs to the class of organic compounds known as 2-naphthalene sulfonates. These are organic aromatic compounds that contain a naphthalene moiety that carries a sulfonic acid group at the 2-position. Naphthalene is a bicyclic compound that is made up of two fused benzene ring. Based on a literature review very few articles have been published on 5-Amino-4-hydroxy-3-(phenylazo)-2,7-naphthalenedisulfonic acid.
CAS Number2203-16-9
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.064 g/LALOGPS
logP-0.89ALOGPS
logP0.29ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)-3.9ChemAxon
pKa (Strongest Basic)2.04ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area179.71 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity104.75 m³·mol⁻¹ChemAxon
Polarizability39.81 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC16H13N3O7S2
IUPAC name5-amino-4-hydroxy-3-[(E)-2-phenyldiazen-1-yl]naphthalene-2,7-disulfonic acid
InChI IdentifierInChI=1S/C16H13N3O7S2/c17-12-8-11(27(21,22)23)6-9-7-13(28(24,25)26)15(16(20)14(9)12)19-18-10-4-2-1-3-5-10/h1-8,20H,17H2,(H,21,22,23)(H,24,25,26)/b19-18+
InChI KeyUDCKXEFJOHLCKM-VHEBQXMUSA-N
Isomeric SMILESNC1=C2C(O)=C(\N=N\C3=CC=CC=C3)C(=CC2=CC(=C1)S(O)(=O)=O)S(O)(=O)=O
Average Molecular Weight423.42
Monoisotopic Molecular Weight423.019491165
Classification
Description Belongs to the class of organic compounds known as 2-naphthalene sulfonates. These are organic aromatic compounds that contain a naphthalene moiety that carries a sulfonic acid group at the 2-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 Parent2-naphthalene sulfonates
Alternative Parents
Substituents
  • 2-naphthalene sulfonate
  • 2-naphthalene sulfonic acid or derivatives
  • 1-naphthol
  • Arylsulfonic acid or derivatives
  • 1-sulfo,2-unsubstituted aromatic compound
  • 1-hydroxy-4-unsubstituted benzenoid
  • Monocyclic benzene moiety
  • Organic sulfonic acid or derivatives
  • Organosulfonic acid or derivatives
  • Organosulfonic acid
  • Sulfonyl
  • Azo compound
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Hydrocarbon derivative
  • Primary amine
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Amine
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS5-Amino-4-hydroxy-3-(phenylazo)-2,7-naphthalenedisulfonic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-01ox-2149100000-69aafc1bb742ec0c4908Spectrum
Predicted GC-MS5-Amino-4-hydroxy-3-(phenylazo)-2,7-naphthalenedisulfonic acid, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-02nc-6104900000-8f6d431301387c69e0a7Spectrum
Predicted GC-MS5-Amino-4-hydroxy-3-(phenylazo)-2,7-naphthalenedisulfonic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0ab9-0002900000-a94b4fd8bab802f089962016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-1039400000-a6124e37f74060139ce82016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03dl-4093000000-956d33ebc29de2937de42016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-3004900000-93887c98daa3ba37e59c2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000x-5049400000-9e9d79d304ada031cb262016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001l-9020000000-001a91c81a1302f305cd2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0000900000-3d6e68a348d077b33ac12021-09-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0003900000-b82689fc39cb904f3fec2021-09-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0400-9755000000-6ba265f8e7287a5c99d82021-09-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0000900000-9cfe41640072bc036dae2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0001900000-4f091c8d367963a10cb22021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9020000000-1a0ae84fcdaddffb11e82021-09-25View Spectrum
NMRNot Available
ChemSpider ID10677468
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID644312
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB33381
CRC / DFC (Dictionary of Food Compounds) IDGOF60-W:GOF60-W
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
Processing...
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference