CI Acid Orange 3 (CHEM016128)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-20 16:15:49 UTC
Update Date2016-11-09 01:15:20 UTC
Accession NumberCHEM016128
Identification
Common NameCI Acid Orange 3
ClassSmall Molecule
Description
Contaminant Sources
  • IARC Carcinogens Group 3
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
C.I. acid orange 3Kegg
2-Anilino-5-(2,4-dinitroanilino)-benzenesulfonic acidKegg
2-Anilino-5-(2,4-dinitroanilino)-benzenesulfonateGenerator
2-Anilino-5-(2,4-dinitroanilino)-benzenesulphonateGenerator
2-Anilino-5-(2,4-dinitroanilino)-benzenesulphonic acidGenerator
Acid fast yellow e5RMeSH
5-((2,4-Dinitrophenyl)amino)-2-(phenylamino)benzenesulfonic acid monosodium saltMeSH
Sodium 4-(2,4-dinitroanilino)diphenylamine-2-sulfonateMeSH
CI acid orange 3 sodium saltMeSH
CI acid orange 3MeSH
Acid fast yellow agMeSH
2-Anilino-5-(2,4-dinitroanilino)benzenesulfonic acid monosodium saltMeSH
Sodium;2-anilino-5-(2,4-dinitroanilino)benzenesulfonic acidGenerator
Sodium;2-anilino-5-(2,4-dinitroanilino)benzenesulphonateGenerator
Sodium;2-anilino-5-(2,4-dinitroanilino)benzenesulphonic acidGenerator
Chemical FormulaC18H13N4NaO7S
Average Molecular Mass452.370 g/mol
Monoisotopic Mass452.040 g/mol
CAS Registry Number6373-74-6
IUPAC Namesodium 5-[(2,4-dinitrophenyl)amino]-2-(phenylamino)benzene-1-sulfonate
Traditional Namesodium 5-[(2,4-dinitrophenyl)amino]-2-(phenylamino)benzenesulfonate
SMILES[Na+].[O-]S(=O)(=O)C1=C(NC2=CC=CC=C2)C=CC(NC2=C(C=C(C=C2)N(=O)=O)N(=O)=O)=C1
InChI IdentifierInChI=1S/C18H14N4O7S.Na/c23-21(24)14-7-9-15(17(11-14)22(25)26)20-13-6-8-16(18(10-13)30(27,28)29)19-12-4-2-1-3-5-12;/h1-11,19-20H,(H,27,28,29);/q;+1/p-1
InChI KeyKKBFCPLWFWQNFB-UHFFFAOYSA-M
Chemical Taxonomy
Description belongs to the class of organic compounds known as dinitroanilines. These are organic compounds containing an aniline moiety, which is substituted at 2 positions by a nitro group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassAniline and substituted anilines
Direct ParentDinitroanilines
Alternative Parents
Substituents
  • Dinitroaniline
  • Benzenesulfonate
  • Arylsulfonic acid or derivatives
  • Nitrobenzene
  • Benzenesulfonyl group
  • 1-sulfo,2-unsubstituted aromatic compound
  • Nitroaromatic compound
  • Organic sulfonic acid or derivatives
  • Organosulfonic acid or derivatives
  • Organosulfonic acid
  • Sulfonyl
  • C-nitro compound
  • Organic nitro compound
  • Organic oxoazanium
  • Secondary amine
  • Organic alkali metal salt
  • Organic 1,3-dipolar compound
  • Allyl-type 1,3-dipolar organic compound
  • Propargyl-type 1,3-dipolar organic compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organosulfur compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Organic sodium salt
  • Organic salt
  • Organic oxygen compound
  • Organopnictogen compound
  • Amine
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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 Solubility0.0014 g/LALOGPS
logP3.72ALOGPS
logP3.61ChemAxon
logS-5.5ALOGPS
pKa (Strongest Acidic)-4.2ChemAxon
pKa (Strongest Basic)0.41ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area172.9 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity107.18 m³·mol⁻¹ChemAxon
Polarizability39.84 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0000900000-da836c618c6169ae4681Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0il0-0006900000-9873060b2d5947db49cfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0kai-0319000000-00743ff054e394902b99Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0000900000-9205743f14cf4efb17faSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0000900000-9205743f14cf4efb17faSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udi-0000900000-ace2729792602ede2207Spectrum
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 ID5284435
Kegg Compound IDC19370
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available