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Showing Compound C.I. Food Brown 3 (FDB016590)

Record Information
Version1.0
Creation date2010-04-08 22:12:31 UTC
Update date2015-07-20 23:31:05 UTC
Primary IDFDB016590
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameC.I. Food Brown 3
DescriptionC.I. Food Brown 3 belongs to the class of organic compounds known as 1-naphthalene sulfonates. These are organic aromatic compounds that contain a naphthalene moiety that carries a sulfonic acid group at the 1-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 C.I. Food Brown 3.
CAS Number4553-89-3
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
e155ChEMBL, HMDB
4,4'-[[2,4-Dihydroxy-5-(hydroxymethyl)-1,3-phenylene]bis(azo)]bis-1-naphthalenesulfonic acid, 9ciHMDB
Brown HTHMDB
C.I. 20285HMDB
Chocolate brown HTHMDB
4-[(e)-2-[2,6-Dihydroxy-3-(hydroxymethyl)-5-[(e)-2-(4-sulfonaphthalen-1-yl)diazen-1-yl]phenyl]diazen-1-yl]naphthalene-1-sulfonateGenerator
4-[(e)-2-[2,6-Dihydroxy-3-(hydroxymethyl)-5-[(e)-2-(4-sulphonaphthalen-1-yl)diazen-1-yl]phenyl]diazen-1-yl]naphthalene-1-sulphonateGenerator
4-[(e)-2-[2,6-Dihydroxy-3-(hydroxymethyl)-5-[(e)-2-(4-sulphonaphthalen-1-yl)diazen-1-yl]phenyl]diazen-1-yl]naphthalene-1-sulphonic acidGenerator
4,4'-[[2,4-Dihydroxy-5-(hydroxymethyl)-1,3-phenylene]bis(azo)]bis-1-naphthalenesulfonic acid, 9CIdb_source
E155db_source
Predicted Properties
PropertyValueSource
Water Solubility0.053 g/LALOGPS
logP0.99ALOGPS
logP1.56ChemAxon
logS-4.1ALOGPS
pKa (Strongest Acidic)-3.5ChemAxon
pKa (Strongest Basic)-0.86ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count13ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area218.87 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity159.62 m³·mol⁻¹ChemAxon
Polarizability60.11 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC27H20N4O9S2
IUPAC name4-[(E)-2-[2,4-dihydroxy-5-(hydroxymethyl)-3-[(E)-2-(4-sulfonaphthalen-1-yl)diazen-1-yl]phenyl]diazen-1-yl]naphthalene-1-sulfonic acid
InChI IdentifierInChI=1S/C27H20N4O9S2/c32-14-15-13-22(30-28-20-9-11-23(41(35,36)37)18-7-3-1-5-16(18)20)27(34)25(26(15)33)31-29-21-10-12-24(42(38,39)40)19-8-4-2-6-17(19)21/h1-13,32-34H,14H2,(H,35,36,37)(H,38,39,40)/b30-28+,31-29+
InChI KeyZMJZWRQKSFYRJU-FUEWEDNTSA-N
Isomeric SMILESOCC1=CC(\N=N\C2=CC=C(C3=CC=CC=C23)S(O)(=O)=O)=C(O)C(\N=N\C2=CC=C(C3=CC=CC=C23)S(O)(=O)=O)=C1O
Average Molecular Weight608.599
Monoisotopic Molecular Weight608.067169638
Classification
Description Belongs to the class of organic compounds known as 1-naphthalene sulfonates. These are organic aromatic compounds that contain a naphthalene moiety that carries a sulfonic acid group at the 1-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 Parent1-naphthalene sulfonates
Alternative Parents
Substituents
  • 1-naphthalene sulfonic acid or derivatives
  • 1-naphthalene sulfonate
  • Arylsulfonic acid or derivatives
  • 1-sulfo,2-unsubstituted aromatic compound
  • Benzyl alcohol
  • Resorcinol
  • Phenol
  • 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
  • Organic nitrogen compound
  • Alcohol
  • Hydrocarbon derivative
  • Primary alcohol
  • Organic oxide
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Aromatic alcohol
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 53.29%; H 3.31%; N 9.21%; O 23.66%; S 10.54%DFC
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSC.I. Food Brown 3, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-000i-0327090000-6ebe5b56beab6f519f37Spectrum
Predicted GC-MSC.I. Food Brown 3, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00di-4090854000-8c8aaf02bec43268e4c6Spectrum
Predicted GC-MSC.I. Food Brown 3, TMS_1_2, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSC.I. Food Brown 3, TMS_1_3, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSC.I. Food Brown 3, TMS_1_4, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSC.I. Food Brown 3, TMS_1_5, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSC.I. Food Brown 3, TMS_2_1, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSC.I. Food Brown 3, TMS_2_2, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSC.I. Food Brown 3, TMS_2_3, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSC.I. Food Brown 3, TMS_2_4, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSC.I. Food Brown 3, TMS_2_5, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSC.I. Food Brown 3, TMS_2_6, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSC.I. Food Brown 3, TMS_2_7, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSC.I. Food Brown 3, TMS_2_8, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSC.I. Food Brown 3, TMS_2_9, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSC.I. Food Brown 3, TMS_2_10, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSC.I. Food Brown 3, TMS_3_1, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSC.I. Food Brown 3, TMS_3_2, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSC.I. Food Brown 3, TMS_3_3, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSC.I. Food Brown 3, TMS_3_4, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSC.I. Food Brown 3, TMS_3_5, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSC.I. Food Brown 3, TMS_3_6, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSC.I. Food Brown 3, TMS_3_7, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSC.I. Food Brown 3, TMS_3_8, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSC.I. Food Brown 3, TMS_3_9, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-052f-0023093000-24a8bc9b78c2473ad3892016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-06tf-0125090000-0f01faefecb7ef2f471d2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0595-1467950000-8beda817ab9fa6547a9e2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00e9-1095033000-c76eb70dcab3326c90a82016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05d0-3166192000-7d1f89e159f81b92ef5a2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0080-2290000000-bb01eab7dcde0aadd88a2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0000039000-9be6804dd245c096b9012021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-06ui-3011092000-26409f6d3c53c7bb70802021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-9154161000-90d5082b2be904075b372021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0000029000-b2e8aa0f8ab8a9d5563b2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-06y6-0053093000-ff055a749cbe2e37ea3d2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ab9-0956340000-8064a55639f3288ba3e92021-09-24View Spectrum
NMRNot Available
ChemSpider ID20153209
ChEMBL IDCHEMBL1697823
KEGG Compound IDNot Available
Pubchem Compound ID9570177
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB37512
CRC / DFC (Dictionary of Food Compounds) IDKRQ51-K:KRQ51-K
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
FoodReference
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