Fd&c red no. 3 (T3D4914)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesGene RegulationTargets (2)XML
Targets (2)
Record Information
Version2.0
Creation Date2014-09-11 05:22:05 UTC
Update Date2014-12-24 20:26:59 UTC
Accession NumberT3D4914
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.
Compound Type
  • Ester
  • Food Additive
  • Food Toxin
  • Household Toxin
  • Metabolite
  • Organic Compound
  • Synthetic Compound
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Synonym
2',4',5',7'-Tetraiodofluorescein disodium salt
2',4',5',7'-Tetraiodofluorescein, disodium salt
2',4',5',7'-Tetraiodofluoroescein disodium salt
2,4,5,7-Tetraiodofluorescein disodium salt
Acid red 51
Aizen Food Red 3
Calcocid erythrosine N
Canacert erythrosine BS
Cerven kysela 51
Cerven potravinarska 14
Cilefa pink b
D&C Red No. 3
Disodium 2',4',5',7'-tetraiodofluorescein
Dolkwal erythrosine
Dye FD and C Red No. 3
Edicol supra erythrosin as
Edicol supra erythrosine a
Erythrosin
Erythrosin b sodium salt
Erythrosin BS
Erythrosin extra bluish
Erythrosine
Erythrosine (indicator)
Erythrosine 3B
Erythrosine b
Erythrosine b (biological stain)
Erythrosine b-fo (biological stain)
Erythrosine bluish
Erythrosine bluish (biological stain)
Erythrosine BS
Erythrosine extra
Erythrosine extra bluish
Erythrosine extra conc. a export
Erythrosine extra pure a
Erythrosine I
Erythrosine k-fo (biological stain)
Erythrosine lake
Erythrosine sodium
Erythrosine TB
Erythrosine TB extra
FD & C red no. 3
FD and C Red 3
FDC Red 3
FDC Red 3 dye
Food Color Red 3
Food Dye Red 3
Food Red 14
Food Red 3
Hexacert Red No. 3
Hexacol erythrosine BS
Iodoeosin
LB-Rot 1
Maple erythrosine
New pink bluish geigy
Red Dye No. 3
Schultz No. 887
Sodium erythrosin
Tetraiodofluorescein sodium salt
Tif na
Usacert Red No. 3
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 KeyInChIKey=IINNWAYUJNWZRM-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
LogPNot 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 FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0000000090-0369bc4e46ebf54d858a2017-09-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0000000090-0fc0480b4c3a2d28f9712017-09-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0079-9000002820-b31a0f4c3302eb1d67fd2017-09-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0000000090-c6c388e06a7971c72e6e2017-09-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0000000090-c6c388e06a7971c72e6e2017-09-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-0000000090-c6c388e06a7971c72e6e2017-09-01View Spectrum
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
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB32283
PubChem Compound ID27872
ChEMBL IDNot Available
ChemSpider ID25933
KEGG IDNot Available
UniProt IDNot Available
OMIM ID
ChEBI IDNot Available
BioCyc IDNot Available
CTD IDNot Available
Stitch IDNot Available
PDB IDNot Available
ACToR IDNot Available
Wikipedia LinkNot Available
References
Synthesis ReferenceNot Available
MSDST3D4914.pdf
General References
  1. EAFUS: Everything Added to Food in the United States.
Gene Regulation
Up-Regulated GenesNot Available
Down-Regulated GenesNot Available

Targets

Target Details
1. Aromatase
General Function:
Oxygen binding
Specific Function:
Catalyzes the formation of aromatic C18 estrogens from C19 androgens.
Gene Name:
CYP19A1
Uniprot ID:
P11511
Molecular Weight:
57882.48 Da
Binding/Activity Constants
TypeValueAssay TypeAssay Source
AC503.21 uMTox21_Aromatase_InhibitionTox21/NCGC
References
  1. Sipes NS, Martin MT, Kothiya P, Reif DM, Judson RS, Richard AM, Houck KA, Dix DJ, Kavlock RJ, Knudsen TB: Profiling 976 ToxCast chemicals across 331 enzymatic and receptor signaling assays. Chem Res Toxicol. 2013 Jun 17;26(6):878-95. doi: 10.1021/tx400021f. Epub 2013 May 16. [23611293 ]
Target Details
2. Nuclear receptor subfamily 1 group I member 2
General Function:
Zinc ion binding
Specific Function:
Nuclear receptor that binds and is activated by variety of endogenous and xenobiotic compounds. Transcription factor that activates the transcription of multiple genes involved in the metabolism and secretion of potentially harmful xenobiotics, drugs and endogenous compounds. Activated by the antibiotic rifampicin and various plant metabolites, such as hyperforin, guggulipid, colupulone, and isoflavones. Response to specific ligands is species-specific. Activated by naturally occurring steroids, such as pregnenolone and progesterone. Binds to a response element in the promoters of the CYP3A4 and ABCB1/MDR1 genes.
Gene Name:
NR1I2
Uniprot ID:
O75469
Molecular Weight:
49761.245 Da
Binding/Activity Constants
TypeValueAssay TypeAssay Source
AC505.88 uMATG_PXR_TRANSAttagene
AC508.44 uMATG_PXRE_CISAttagene
References
  1. Sipes NS, Martin MT, Kothiya P, Reif DM, Judson RS, Richard AM, Houck KA, Dix DJ, Kavlock RJ, Knudsen TB: Profiling 976 ToxCast chemicals across 331 enzymatic and receptor signaling assays. Chem Res Toxicol. 2013 Jun 17;26(6):878-95. doi: 10.1021/tx400021f. Epub 2013 May 16. [23611293 ]