C.I. Acid Red 1 (CHEM018015)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 04:50:31 UTC
Update Date2016-11-09 01:15:43 UTC
Accession NumberCHEM018015
Identification
Common NameC.I. Acid Red 1
ClassSmall Molecule
DescriptionAn organic sodium salt that is the disodium salt of 5-acetamido-4-hydroxy-3-(phenyldiazenyl)naphthalene-2,7-disulfonic acid.
Contaminant Sources
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Acid red 1ChEBI
Amidonaphthol red gChEBI
C. i. FOOD red 10ChEBI
C.I. 18050ChEBI
C.I. acid red 1ChEBI
C.I. acid red 1, disodium saltChEBI
Disodium 5-acetylamino-4-hydroxy-3-(phenylazo)naphthalene-2,7-disulphonateChEBI
Disodium 5-acetylamino-4-hydroxy-3-(phenylazo)naphthalene-2,7-disulfonateGenerator
Disodium 5-acetylamino-4-hydroxy-3-(phenylazo)naphthalene-2,7-disulfonic acidGenerator
Disodium 5-acetylamino-4-hydroxy-3-(phenylazo)naphthalene-2,7-disulphonic acidGenerator
Red 2gMeSH
AzophloxineMeSH
AzofloxinMeSH
Benzeneazo-8-acetylamino-1-naphthol-3,6-disulfonic acid, sodium saltMeSH
Chemical FormulaC18H13N3Na2O8S2
Average Molecular Mass509.410 g/mol
Monoisotopic Mass508.994 g/mol
CAS Registry Number3734-67-6
IUPAC Namedisodium N-[8-oxido-7-(2-phenyldiazen-1-yl)-3,6-disulfonaphthalen-1-yl]ethanecarboximidate
Traditional Namedisodium N-[8-oxido-7-(2-phenyldiazen-1-yl)-3,6-disulfonaphthalen-1-yl]ethanecarboximidate
SMILES[Na+].[Na+].CC([O-])=NC1=C2C(=CC(=C1)S(O)(=O)=O)C=C(C(N=NC1=CC=CC=C1)=C2[O-])S(O)(=O)=O
InChI IdentifierInChI=1S/C18H15N3O8S2.2Na/c1-10(22)19-14-9-13(30(24,25)26)7-11-8-15(31(27,28)29)17(18(23)16(11)14)21-20-12-5-3-2-4-6-12;;/h2-9,23H,1H3,(H,19,22)(H,24,25,26)(H,27,28,29);;/q;2*+1/p-2
InChI KeyWXLFIFHRGFOVCD-UHFFFAOYSA-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 sulfonic acid or derivatives
  • 2-naphthalene sulfonate
  • Arylsulfonic acid or derivatives
  • N-acetylarylamine
  • 1-sulfo,2-unsubstituted aromatic compound
  • N-arylamide
  • Phenoxide
  • Monocyclic benzene moiety
  • Organic sulfonic acid or derivatives
  • Organosulfonic acid or derivatives
  • Organosulfonic acid
  • Sulfonyl
  • Acetamide
  • Azo compound
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Organic alkali metal salt
  • Carboxylic acid derivative
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic nitrogen compound
  • Organic salt
  • Organic sodium salt
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Carbonyl group
  • Organopnictogen compound
  • Organic oxygen compound
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External Descriptors
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 Solubility0.028 g/LALOGPS
logP0.09ALOGPS
logP1.37ChemAxon
logS-4.3ALOGPS
pKa (Strongest Acidic)-3.1ChemAxon
pKa (Strongest Basic)0.31ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area191.94 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity136.77 m³·mol⁻¹ChemAxon
Polarizability43.62 ųChemAxon
Number of Rings3ChemAxon
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, Positivesplash10-03di-0000190000-9ebe8365eb5cf0907985Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-2010290000-b3bb564ce98e46f3d91bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9201000000-f096d6f1f41330e844ebSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0000090000-61641fff1e10a71f6d40Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0000090000-61641fff1e10a71f6d40Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-0000090000-61641fff1e10a71f6d40Spectrum
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 IDNot Available
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 ID87464
PubChem Compound ID19522
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=25262487
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=25813637
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=26183343