C.I. Acid Orange 8, monosodium salt (CHEM017741)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 04:35:44 UTC
Update Date2016-11-09 01:15:39 UTC
Accession NumberCHEM017741
Identification
Common NameC.I. Acid Orange 8, monosodium salt
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Sodium 1-[(e)-2-(2-methyl-4-sulfophenyl)diazen-1-yl]naphthalen-2-olic acidGenerator
Sodium 1-[(e)-2-(2-methyl-4-sulphophenyl)diazen-1-yl]naphthalen-2-olateGenerator
Sodium 1-[(e)-2-(2-methyl-4-sulphophenyl)diazen-1-yl]naphthalen-2-olic acidGenerator
Chemical FormulaC17H13N2NaO4S
Average Molecular Mass364.350 g/mol
Monoisotopic Mass364.049 g/mol
CAS Registry Number5850-86-2
IUPAC Namesodium 1-[(E)-2-(2-methyl-4-sulfophenyl)diazen-1-yl]naphthalen-2-olate
Traditional Namesodium 1-[(E)-2-(2-methyl-4-sulfophenyl)diazen-1-yl]naphthalen-2-olate
SMILES[Na+].CC1=CC(=CC=C1\N=N\C1=C([O-])C=CC2=CC=CC=C12)S(O)(=O)=O
InChI IdentifierInChI=1S/C17H14N2O4S.Na/c1-11-10-13(24(21,22)23)7-8-15(11)18-19-17-14-5-3-2-4-12(14)6-9-16(17)20;/h2-10,20H,1H3,(H,21,22,23);/q;+1/p-1/b19-18+;
InChI KeyWPWNIQBSYQVEKJ-LTRPLHCISA-M
Chemical Taxonomy
Description belongs to the class of organic compounds known as naphthols and derivatives. These are naphthalene derivatives carrying one or more hydroxyl (-OH) groups at any ring position.
KingdomOrganic compounds
Super ClassBenzenoids
ClassNaphthalenes
Sub ClassNaphthols and derivatives
Direct ParentNaphthols and derivatives
Alternative Parents
Substituents
  • 2-naphthol
  • Benzenesulfonate
  • Arylsulfonic acid or derivatives
  • Benzenesulfonyl group
  • 1-sulfo,2-unsubstituted aromatic compound
  • 1-hydroxy-2-unsubstituted benzenoid
  • Toluene
  • 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 sodium salt
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxide
  • Organopnictogen compound
  • Organic salt
  • Organic nitrogen 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 Solubility0.0071 g/LALOGPS
logP2.57ALOGPS
logP2.78ChemAxon
logS-4.7ALOGPS
pKa (Strongest Acidic)-3.2ChemAxon
pKa (Strongest Basic)-0.29ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area102.15 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity105.02 m³·mol⁻¹ChemAxon
Polarizability34.46 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, Positivesplash10-00vi-0419000000-a61a22fabd2cf0d87238Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0fc0-0964000000-e1fbffd71a8b324550c7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pkc-6940000000-9f5c0015f75a37f8ba13Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0319000000-a5c8b213c960f1e1c2ddSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03e9-2619000000-be23f8591ad00273432bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0zgi-1900000000-4542965de5363d393599Spectrum
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