4-[4-(4-Aminophenoxy)-3-phenylphenoxy]aniline (CHEM015583)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 04:54:32 UTC
Update Date2016-11-09 01:15:15 UTC
Accession NumberCHEM015583
Identification
Common Name4-[4-(4-Aminophenoxy)-3-phenylphenoxy]aniline
ClassSmall Molecule
DescriptionAn aminobenzenesulfonic acid carrying an amino group at position 2.
Contaminant Sources
  • HPV EPA Chemicals
  • STOFF IDENT Compounds
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Aminobenzene-2-sulfonic acidChEBI
2-Sulfanilic acidChEBI
Aniline-O-sulfonic acidChEBI
Aniline-O-sulphonic acidChEBI
O-Aminobenzenesulfonic acidChEBI
O-Sulfanilic acidChEBI
Orthanilic acidChEBI
1-Aminobenzene-2-sulfonateGenerator
1-Aminobenzene-2-sulphonateGenerator
1-Aminobenzene-2-sulphonic acidGenerator
2-SulfanilateGenerator
2-SulphanilateGenerator
2-Sulphanilic acidGenerator
Aniline-O-sulfonateGenerator
Aniline-O-sulphonateGenerator
O-AminobenzenesulfonateGenerator
O-AminobenzenesulphonateGenerator
O-Aminobenzenesulphonic acidGenerator
O-SulfanilateGenerator
O-SulphanilateGenerator
O-Sulphanilic acidGenerator
OrthanilateGenerator
2-AminobenzenesulfonateGenerator
2-AminobenzenesulphonateGenerator
2-Aminobenzenesulphonic acidGenerator
ortho-Sulfanilic acidMeSH
Chemical FormulaC6H7NO3S
Average Molecular Mass173.190 g/mol
Monoisotopic Mass173.015 g/mol
CAS Registry Number94148-67-1
IUPAC Name2-aminobenzene-1-sulfonic acid
Traditional Nameorthanilic acid
SMILESNC1=CC=CC=C1S(O)(=O)=O
InChI IdentifierInChI=1S/C6H7NO3S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,7H2,(H,8,9,10)
InChI KeyZMCHBSMFKQYNKA-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as benzenesulfonic acids and derivatives. These are organic compounds containing a sulfonic acid or a derivative thereof that is linked to a benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzenesulfonic acids and derivatives
Direct ParentBenzenesulfonic acids and derivatives
Alternative Parents
Substituents
  • Benzenesulfonate
  • Arylsulfonic acid or derivatives
  • Benzenesulfonyl group
  • 1-sulfo,2-unsubstituted aromatic compound
  • Aniline or substituted anilines
  • Organic sulfonic acid or derivatives
  • Organosulfonic acid or derivatives
  • Organosulfonic acid
  • Sulfonyl
  • Amine
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Primary amine
  • Organosulfur compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • 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 Solubility12.7 g/LALOGPS
logP-1.5ALOGPS
logP0.1ChemAxon
logS-1.1ALOGPS
pKa (Strongest Acidic)-3.7ChemAxon
pKa (Strongest Basic)2.33ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area80.39 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity41.38 m³·mol⁻¹ChemAxon
Polarizability15.49 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0900000000-bc33080bd75eb70840dcSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00dl-6900000000-75d8adba5bb09caf7debSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0f6x-9000000000-d7e27b14a9a7b0b8d1afSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-1900000000-9713955a02454e40a0edSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-006x-9600000000-49d7bcfe92bf637fcc87Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9200000000-1e4c963b3e20c42ec39fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0900000000-bca02da82cb39c1aab70Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-3900000000-4ad3a7d8eb2702db924aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0uxu-9000000000-11c2e6c1874747206c54Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0900000000-75084b2ead9ea6c4036aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-1900000000-22d440f57fd3468e1b75Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014l-6900000000-8a80271a02c5dfa81965Spectrum
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 ID2-AMINOBENZENESULFONATE
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI ID1015
PubChem Compound ID6926
Kegg Compound IDC06333
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=20638913
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=23392615