Fd&c red no. 3 (CHEM003870)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesTargets (2)XML
Record Information
Version1.0
Creation Date2014-09-11 05:22:05 UTC
Update Date2026-04-17 15:38:01 UTC
Accession NumberCHEM003870
Identification
Common NameFd&c red no. 3
ClassSmall Molecule
DescriptionFd&c red no. 3 is used as a food additive [EAFUS] ("EAFUS: Everything Added to Food in the United States. [http://www.eafus.com/]").
Fd&c red no. 3 belongs to the family of Xanthenes. These are polycyclic aromatic compounds containing a xanthene moiety, which consists of two benzene ring joined to each other by a pyran ring.
Contaminant Sources
  • EAFUS Chemicals
  • T3DB toxins
  • ToxCast & Tox21 Chemicals
Contaminant Type
  • Ester
  • Food Additive
  • Food Toxin
  • Household Toxin
  • Metabolite
  • Organic Compound
  • Synthetic Compound
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1427 RedChEBI
1671 RedChEBI
2',4',5',7'-Tetraiodofluoroescein disodium saltChEBI
2,4,5,7-Tetraiodofluorescein disodium saltChEBI
3',6-Dihydroxy-2',4',5',7'-tetraiodospiro(isobenzofuran-1(3H),9'(9H)xanthen)-one disodium saltChEBI
Acid red 51ChEBI
Aizen erythrosineChEBI
Aizen FOOD red 3ChEBI
C.I. 45430ChEBI
ErythrosinChEBI
Erythrosin b sodium saltChEBI
Erythrosin BSChEBI
ErythrosineChEBI
Erythrosine sodium (close form)ChEBI
FOOD Color red 3ChEBI
F D And C #3MeSH
2',4',5',7'-TetraiodofluoresceinMeSH
Erythrosin bMeSH
FD And C red no. 3MeSH
FDC Red no. 3MeSH
Chemical FormulaC20H6I4Na2O5
Average Molecular Mass879.856 g/mol
Monoisotopic Mass879.619 g/mol
CAS Registry Number16423-68-0
IUPAC Namedisodium 2-(2,4,5,7-tetraiodo-6-oxido-3-oxo-3H-xanthen-9-yl)benzoate
Traditional Namedisodium 2-(2,4,5,7-tetraiodo-3-oxido-6-oxoxanthen-9-yl)benzoate
SMILES[Na+].[Na+].[O-]C(=O)C1=CC=CC=C1C1=C2C=C(I)C(=O)C(I)=C2OC2=C(I)C([O-])=C(I)C=C12
InChI IdentifierInChI=1S/C20H8I4O5.2Na/c21-11-5-9-13(7-3-1-2-4-8(7)20(27)28)10-6-12(22)17(26)15(24)19(10)29-18(9)14(23)16(11)25;;/h1-6,25H,(H,27,28);;/q;2*+1/p-2
InChI KeyIINNWAYUJNWZRM-UHFFFAOYSA-L
Chemical Taxonomy
Description belongs to the class of organic compounds known as xanthenes. These are polycyclic aromatic compounds containing a xanthene moiety, which consists of two benzene rings joined to each other by a pyran ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzopyrans
Sub Class1-benzopyrans
Direct ParentXanthenes
Alternative Parents
Substituents
  • Xanthene
  • Benzoic acid or derivatives
  • Benzoic acid
  • Benzoyl
  • Phenoxide
  • Aryl halide
  • Aryl iodide
  • Monocyclic benzene moiety
  • Benzenoid
  • Heteroaromatic compound
  • Carboxylic acid salt
  • Cyclic ketone
  • Organic metal halide
  • Oxacycle
  • Organic alkali metal salt
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Hydrocarbon derivative
  • Organic sodium salt
  • Organic oxide
  • Organic oxygen compound
  • Organohalogen compound
  • Organoiodide
  • Organooxygen compound
  • Organic salt
  • Organic zwitterion
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginExogenous
Cellular Locations
  • 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 PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.002 g/LALOGPS
logP4.22ALOGPS
logP6.84ChemAxon
logS-5.6ALOGPS
pKa (Strongest Acidic)3.55ChemAxon
pKa (Strongest Basic)1.94ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area89.49 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity178.22 m³·mol⁻¹ChemAxon
Polarizability54.58 ųChemAxon
Number of Rings4ChemAxon
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, Positivesplash10-001i-0000000090-0369bc4e46ebf54d858aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0000000090-0fc0480b4c3a2d28f971Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0079-9000002820-b31a0f4c3302eb1d67fdSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0000000090-c6c388e06a7971c72e6eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0000000090-c6c388e06a7971c72e6eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-0000000090-c6c388e06a7971c72e6eSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)No indication of carcinogenicity to humans (not listed by IARC).
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0032283
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 ID61000
PubChem Compound ID27872
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=15206583
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=25308634