FD&C RED NO. 1--PROHIBITED (CHEM005734)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 02:05:55 UTC
Update Date2016-11-09 01:09:36 UTC
Accession NumberCHEM005734
Identification
Common NameFD&C RED NO. 1--PROHIBITED
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • EAFUS Chemicals
  • IARC Carcinogens Group 2B
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Disodium 3-sulfO-6-sulfonato-1-[(e)-2-(2,4,5-trimethylphenyl)diazen-1-yl]naphthalen-2-olic acidGenerator
Disodium 3-sulphO-6-sulphonato-1-[(e)-2-(2,4,5-trimethylphenyl)diazen-1-yl]naphthalen-2-olateGenerator
Disodium 3-sulphO-6-sulphonato-1-[(e)-2-(2,4,5-trimethylphenyl)diazen-1-yl]naphthalen-2-olic acidGenerator
Chemical FormulaC19H16N2Na2O7S2
Average Molecular Mass494.449 g/mol
Monoisotopic Mass494.019 g/mol
CAS Registry Number3564-09-8
IUPAC Namedisodium 3-hydroxy-4-[(E)-2-(2,4,5-trimethylphenyl)diazen-1-yl]naphthalene-2,7-disulfonate
Traditional Namedisodium 3-hydroxy-4-[(E)-2-(2,4,5-trimethylphenyl)diazen-1-yl]naphthalene-2,7-disulfonate
SMILES[Na+].[Na+].CC1=CC(C)=C(C)C=C1\N=N\C1=C2C=CC(=CC2=CC(=C1O)S([O-])(=O)=O)S([O-])(=O)=O
InChI IdentifierInChI=1S/C19H18N2O7S2.2Na/c1-10-6-12(3)16(7-11(10)2)20-21-18-15-5-4-14(29(23,24)25)8-13(15)9-17(19(18)22)30(26,27)28;;/h4-9,22H,1-3H3,(H,23,24,25)(H,26,27,28);;/q;2*+1/p-2/b21-20+;;
InChI KeySWPPXVFKWWEYSV-SERMZQFOSA-L
Chemical Taxonomy
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
  • 2-naphthol
  • Arylsulfonic acid or derivatives
  • 1-sulfo,2-unsubstituted aromatic compound
  • Monocyclic benzene moiety
  • Organic sulfonic acid or derivatives
  • Organosulfonic acid or derivatives
  • Organosulfonic acid
  • Sulfonyl
  • Azo compound
  • Organic alkali metal salt
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic nitrogen compound
  • Organic salt
  • Organic sodium salt
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.013 g/LALOGPS
logP2.87ALOGPS
logP1.73ChemAxon
logS-4.6ALOGPS
pKa (Strongest Acidic)-2.9ChemAxon
pKa (Strongest Basic)0.38ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area159.35 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity112.93 m³·mol⁻¹ChemAxon
Polarizability44.25 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-052u-0945100000-1b4b104471054127c47eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0200900000-6393a7e60348a6ff8e37Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052f-0906700000-bef4037d3f537089d9e0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0cdu-1925000000-fb2665122696bce56af4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0000900000-0abb7173ebd9b6d1f351Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-0000900000-0abb7173ebd9b6d1f351Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-0000900000-0abb7173ebd9b6d1f351Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0032284
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 IDNot Available
PubChem Compound IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available