Acid Red 337 (CHEM018031)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 04:51:57 UTC
Update Date2016-11-09 01:15:43 UTC
Accession NumberCHEM018031
Identification
Common NameAcid Red 337
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Sodium 7-amino-3-sulfO-8-[(e)-2-[2-(trifluoromethyl)phenyl]diazen-1-yl]naphthalen-1-olic acidGenerator
Sodium 7-amino-3-sulphO-8-[(e)-2-[2-(trifluoromethyl)phenyl]diazen-1-yl]naphthalen-1-olateGenerator
Sodium 7-amino-3-sulphO-8-[(e)-2-[2-(trifluoromethyl)phenyl]diazen-1-yl]naphthalen-1-olic acidGenerator
Chemical FormulaC17H11F3N3NaO4S
Average Molecular Mass433.340 g/mol
Monoisotopic Mass433.032 g/mol
CAS Registry Number67786-14-5
IUPAC Namesodium 7-amino-3-sulfo-8-[(E)-2-[2-(trifluoromethyl)phenyl]diazen-1-yl]naphthalen-1-olate
Traditional Namesodium 7-amino-3-sulfo-8-[(E)-2-[2-(trifluoromethyl)phenyl]diazen-1-yl]naphthalen-1-olate
SMILES[Na+].NC1=C(\N=N\C2=CC=CC=C2C(F)(F)F)C2=C([O-])C=C(C=C2C=C1)S(O)(=O)=O
InChI IdentifierInChI=1S/C17H12F3N3O4S.Na/c18-17(19,20)11-3-1-2-4-13(11)22-23-16-12(21)6-5-9-7-10(28(25,26)27)8-14(24)15(9)16;/h1-8,24H,21H2,(H,25,26,27);/q;+1/p-1/b23-22+;
InChI KeyZJKLNUHASXGERK-PGCQSHBKSA-M
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
  • 1-naphthol
  • Trifluoromethylbenzene
  • Arylsulfonic acid or derivatives
  • 1-sulfo,2-unsubstituted aromatic compound
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Monocyclic benzene moiety
  • Organic sulfonic acid or derivatives
  • Organosulfonic acid or derivatives
  • Organosulfonic acid
  • Sulfonyl
  • Azo compound
  • Organic metal halide
  • Organic alkali metal salt
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Amine
  • Alkyl halide
  • Hydrocarbon derivative
  • Organic oxide
  • Primary amine
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organofluoride
  • Organohalogen compound
  • Alkyl fluoride
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organic sodium salt
  • Organic salt
  • 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
logP2.67ALOGPS
logP3.81ChemAxon
logS-4.5ALOGPS
pKa (Strongest Acidic)-5.6ChemAxon
pKa (Strongest Basic)0.2ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area128.17 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity110.66 m³·mol⁻¹ChemAxon
Polarizability36.25 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000y-0059400000-3200342d1dfbd4236660Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0f6t-7119000000-6f0fcffdf10f17b4a0c6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-0952000000-e7cdf314b1a67d6ed041Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001l-1007900000-0bc488a49c960032c46fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-2041900000-67a3531428192fd8c6e7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-9400000000-3f24bdb67c6cf3c6e659Spectrum
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 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