Fast green FCF (CHEM003872)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesTargets (5)XML
Record Information
Version1.0
Creation Date2014-09-11 05:22:21 UTC
Update Date2016-11-09 01:09:14 UTC
Accession NumberCHEM003872
Identification
Common NameFast green FCF
ClassSmall Molecule
DescriptionFDA permitted food colourant used in beverages, desserts, candies, baking goods, dairy products and maraschino cherries Fast Green FCF, also called Food green 3, FD&C Green No. 3, Green 1724, Solid Green FCF, and C.I. 42053, is a sea green triarylmethane food dye. Its E number is E143.
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
  • HPV EPA Chemicals
  • IARC Carcinogens Group 3
  • T3DB toxins
  • ToxCast & Tox21 Chemicals
Contaminant Type
  • Amine
  • Dye
  • Ester
  • Food Additive
  • Food Toxin
  • Household Toxin
  • Metabolite
  • Organic Compound
  • Synthetic Compound
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Aizen FOOD green no. 3HMDB
C.I. 42053HMDB
C.I. FOOD green 3HMDB
C.I. FOOD green 3, disodium saltHMDB
FD & C green no. 3HMDB
FD And C green no. 3HMDB
FD&C green no. 3HMDB
FOOD Green 3HMDB
FOOD Green no. 3HMDB
N-Ethyl-N-[4-[[4-[ethyl[(3-sulfophenyl)methyl]amino]phenyl](4-hydroxy-2-sulfophenyl)methylene]-2,5-cyclohexadien-1-ylidene]-3-sulfobenzenemethanaminium hydroxide inner salt, 9ciHMDB
Solid green FCFHMDB
Zelen potravinarska 3HMDB
Zelen stala FCFHMDB
3-({[4-({3-[dihydroxy(oxo)-λ⁶-sulfanylidene]-4-oxocyclohexa-1,5-dien-1-yl}(4-{ethyl[(3-sulfophenyl)methyl]amino}phenyl)methylidene)cyclohexa-2,5-dien-1-ylidene](ethyl)azaniumyl}methyl)benzene-1-sulfonic acidGenerator
3-({[4-({3-[dihydroxy(oxo)-λ⁶-sulphanylidene]-4-oxocyclohexa-1,5-dien-1-yl}(4-{ethyl[(3-sulphophenyl)methyl]amino}phenyl)methylidene)cyclohexa-2,5-dien-1-ylidene](ethyl)azaniumyl}methyl)benzene-1-sulphonateGenerator
3-({[4-({3-[dihydroxy(oxo)-λ⁶-sulphanylidene]-4-oxocyclohexa-1,5-dien-1-yl}(4-{ethyl[(3-sulphophenyl)methyl]amino}phenyl)methylidene)cyclohexa-2,5-dien-1-ylidene](ethyl)azaniumyl}methyl)benzene-1-sulphonic acidGenerator
Chemical FormulaC37H36N2O10S3
Average Molecular Mass764.884 g/mol
Monoisotopic Mass764.153 g/mol
CAS Registry Number2353-45-9
IUPAC Name3-{[ethyl({4-[(4-{ethyl[(3-sulfophenyl)methyl]amino}phenyl)(4-hydroxy-3-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene})azaniumyl]methyl}benzene-1-sulfonate
Traditional Name3-{[ethyl({4-[(4-{ethyl[(3-sulfophenyl)methyl]amino}phenyl)(4-hydroxy-3-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene})ammonio]methyl}benzenesulfonate
SMILESCCN(CC1=CC(=CC=C1)S(O)(=O)=O)C1=CC=C(C=C1)C(C1=CC(=C(O)C=C1)S(O)(=O)=O)=C1C=CC(C=C1)=[N+](CC)CC1=CC(=CC=C1)S([O-])(=O)=O
InChI IdentifierInChI=1S/C37H36N2O10S3/c1-3-38(24-26-7-5-9-33(21-26)50(41,42)43)31-16-11-28(12-17-31)37(30-15-20-35(40)36(23-30)52(47,48)49)29-13-18-32(19-14-29)39(4-2)25-27-8-6-10-34(22-27)51(44,45)46/h5-23H,3-4,24-25H2,1-2H3,(H3,41,42,43,44,45,46,47,48,49)
InChI KeyMNEJSIQJOSRAAA-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as phenylbenzamines. These are aromatic compounds consisting of a benzyl group that is N-linked to a benzamine.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenylmethylamines
Direct ParentPhenylbenzamines
Alternative Parents
Substituents
  • Phenylbenzamine
  • Diphenylmethane
  • Benzenesulfonate
  • Arylsulfonic acid or derivatives
  • 1-sulfo,2-unsubstituted aromatic compound
  • Benzenesulfonyl group
  • Tertiary aliphatic/aromatic amine
  • Dialkylarylamine
  • Aniline or substituted anilines
  • Benzylamine
  • Aralkylamine
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Azomethine
  • Secondary ketimine
  • Sulfonyl
  • Organic sulfonic acid or derivatives
  • Organosulfonic acid or derivatives
  • Organosulfonic acid
  • Tertiary amine
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Amine
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginExogenous
Cellular Locations
  • Cytoplasm
  • Extracellular
  • Membrane
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateSolid
AppearanceWhite powder.
Experimental Properties
PropertyValue
Melting Point290 °C
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.00048 g/LALOGPS
logP0.41ALOGPS
logP2.97ChemAxon
logS-6.2ALOGPS
pKa (Strongest Acidic)-2.4ChemAxon
pKa (Strongest Basic)3.53ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area192.42 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity223.02 m³·mol⁻¹ChemAxon
Polarizability78.9 ųChemAxon
Number of Rings5ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-007p-4400048900-2a0b377a244f42604375Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TMS_1_3) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TBDMS_1_2) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TBDMS_1_3) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0000001900-6cce1074692231b16621Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0000004900-1d0c3efc282014e7b154Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05mp-1010092000-aadcf847abea612216e2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0000000900-eb3a62ffaa0a9eb7d316Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-1000000900-eab8a71b39d9d909735dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-9000003200-4552ca36d4f571e8d653Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0000000900-4105248b4b31315b270cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0000002900-1444299cffab2015d01cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0pc0-2100019400-3be92d8a1e2c1701d94fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014j-0000012900-faaf95e7d7947d437cf0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0536-2000029200-e7b442b13214b42204f7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a59-0401039200-6ae09df02c7aeb43f530Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)3, not classifiable as to its carcinogenicity to humans. (1)
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0038220
FooDB IDFDB017463
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkFast Green FCF
Chemspider ID2645075
ChEBI IDNot Available
PubChem Compound ID3400691
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.