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Showing Compound C.I. Food Black 2 (FDB011426)

Record Information
Version1.0
Creation date2010-04-08 22:09:38 UTC
Update date2015-07-20 22:40:23 UTC
Primary IDFDB011426
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameC.I. Food Black 2
DescriptionC.I. Food Black 2 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 C.I. Food Black 2.
CAS Number25738-38-9
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
6-amino-4-Hydroxy-3-[(7-sulfO-4-[(4-sulfophenyl)azo]-1-naphthalenyl)azo]-2,7-naphthalenedisulfonic acid, 9ciHMDB
Black 7984HMDB
C.I. 27755HMDB
C.I. 27775HMDB
e 152HMDB
FOOD Black 2HMDB
6-Amino-4-hydroxy-3-[(e)-2-{7-sulfO-4-[(e)-2-(4-sulfophenyl)diazen-1-yl]naphthalen-1-yl}diazen-1-yl]naphthalene-2,7-disulfonateGenerator
6-Amino-4-hydroxy-3-[(e)-2-{7-sulphO-4-[(e)-2-(4-sulphophenyl)diazen-1-yl]naphthalen-1-yl}diazen-1-yl]naphthalene-2,7-disulphonateGenerator
6-Amino-4-hydroxy-3-[(e)-2-{7-sulphO-4-[(e)-2-(4-sulphophenyl)diazen-1-yl]naphthalen-1-yl}diazen-1-yl]naphthalene-2,7-disulphonic acidGenerator
6-Amino-4-hydroxy-3-[(7-sulfo-4-[(4-sulfophenyl)azo]-1-naphthalenyl)azo]-2,7-naphthalenedisulfonic acid, 9CIdb_source
E 152db_source
Food Black 2biospider
Predicted Properties
PropertyValueSource
Water Solubility0.018 g/LALOGPS
logP-0.75ALOGPS
logP-2.2ChemAxon
logS-4.6ALOGPS
pKa (Strongest Acidic)-4.8ChemAxon
pKa (Strongest Basic)1.66ChemAxon
Physiological Charge-4ChemAxon
Hydrogen Acceptor Count18ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area313.17 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity176.77 m³·mol⁻¹ChemAxon
Polarizability69.79 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC26H19N5O13S4
IUPAC name6-amino-4-hydroxy-3-[(E)-2-{7-sulfo-4-[(E)-2-(4-sulfophenyl)diazen-1-yl]naphthalen-1-yl}diazen-1-yl]naphthalene-2,7-disulfonic acid
InChI IdentifierInChI=1S/C26H19N5O13S4/c27-20-12-18-13(9-23(20)47(39,40)41)10-24(48(42,43)44)25(26(18)32)31-30-22-8-7-21(17-6-5-16(11-19(17)22)46(36,37)38)29-28-14-1-3-15(4-2-14)45(33,34)35/h1-12,32H,27H2,(H,33,34,35)(H,36,37,38)(H,39,40,41)(H,42,43,44)/b29-28+,31-30+
InChI KeyDUUHLAZWLLCPSP-DUJDKOHPSA-N
Isomeric SMILESNC1=C(C=C2C=C(C(\N=N\C3=CC=C(\N=N\C4=CC=C(C=C4)S(O)(=O)=O)C4=C3C=C(C=C4)S(O)(=O)=O)=C(O)C2=C1)S(O)(=O)=O)S(O)(=O)=O
Average Molecular Weight737.715
Monoisotopic Molecular Weight736.986218479
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
  • Benzenesulfonate
  • Arylsulfonic acid or derivatives
  • Benzenesulfonyl group
  • 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:

Biological location:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 42.33%; H 2.60%; N 9.49%; O 28.19%; S 17.39%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 Black 2, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0ab9-0420219200-7b6e32d0d6be477897d3Spectrum
Predicted GC-MSC.I. Food Black 2, TMS_1_1, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSC.I. Food Black 2, TMS_1_2, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSC.I. Food Black 2, TMS_1_3, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSC.I. Food Black 2, TMS_1_4, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSC.I. Food Black 2, TMS_1_5, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSC.I. Food Black 2, TMS_1_6, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSC.I. Food Black 2, TBDMS_1_1, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSC.I. Food Black 2, TBDMS_1_2, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSC.I. Food Black 2, TBDMS_1_3, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSC.I. Food Black 2, TBDMS_1_4, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSC.I. Food Black 2, TBDMS_1_5, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSC.I. Food Black 2, TBDMS_1_6, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0670-0000014900-70b96f67b4bf7063cad22016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a6r-0000049100-2451cbe98521397e32302016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-0010291000-e8c5029b97847e38901d2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0100104900-d0b7379f16a983bf4c5b2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05n0-1211539200-166cf6cd22dba4fbcebe2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-053i-4903311000-11de868790940e3eb2922016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0000000900-45d188b3e17a7d56f97c2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0500202900-2b73f59f3828f1a7af252021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-3300091000-a01df2f82b224f6497262021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0000000900-2f7461c2f7287ffd15252021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0012749500-160c21a2ed73d1f40cf22021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fi9-0163092000-5e38fe4d3d7d2204ede82021-09-25View Spectrum
NMRNot Available
ChemSpider ID14306907
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID9576100
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB33393
CRC / DFC (Dictionary of Food Compounds) IDGOO47-Q:GOO47-Q
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