1-amino-4-[2-methyl-5-(4-methylphenylsulfonylamino)phenylamino]anthraquinone-2-sulfonic acid (CHEM044746)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 12:32:11 UTC
Update Date2016-11-09 01:23:12 UTC
Accession NumberCHEM044746
Identification
Common Name1-amino-4-[2-methyl-5-(4-methylphenylsulfonylamino)phenylamino]anthraquinone-2-sulfonic acid
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Amino-4-{[2-methyl-5-(4-methylbenzenesulfonamido)phenyl]amino}-9,10-dioxo-9,10-dihydroanthracene-2-sulfonateGenerator
1-Amino-4-{[2-methyl-5-(4-methylbenzenesulphonamido)phenyl]amino}-9,10-dioxo-9,10-dihydroanthracene-2-sulphonateGenerator
1-Amino-4-{[2-methyl-5-(4-methylbenzenesulphonamido)phenyl]amino}-9,10-dioxo-9,10-dihydroanthracene-2-sulphonic acidGenerator
Chemical FormulaC28H23N3O7S2
Average Molecular Mass577.630 g/mol
Monoisotopic Mass577.098 g/mol
CAS Registry NumberNot Available
IUPAC Name1-amino-4-{[2-methyl-5-(4-methylbenzenesulfonamido)phenyl]amino}-9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid
Traditional Name1-amino-4-{[2-methyl-5-(4-methylbenzenesulfonamido)phenyl]amino}-9,10-dioxoanthracene-2-sulfonic acid
SMILESCC1=CC=C(C=C1)S(=O)(=O)NC1=CC(NC2=CC(=C(N)C3=C2C(=O)C2=CC=CC=C2C3=O)S(O)(=O)=O)=C(C)C=C1
InChI IdentifierInChI=1S/C28H23N3O7S2/c1-15-7-11-18(12-8-15)39(34,35)31-17-10-9-16(2)21(13-17)30-22-14-23(40(36,37)38)26(29)25-24(22)27(32)19-5-3-4-6-20(19)28(25)33/h3-14,30-31H,29H2,1-2H3,(H,36,37,38)
InChI KeyIIASHFJAQFNMCA-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone.
KingdomOrganic compounds
Super ClassBenzenoids
ClassAnthracenes
Sub ClassAnthraquinones
Direct ParentAnthraquinones
Alternative Parents
Substituents
  • 9,10-anthraquinone
  • Anthraquinone
  • P-toluenesulfonamide
  • Benzenesulfonamide
  • Sulfanilide
  • Tosyl compound
  • Arylsulfonic acid or derivatives
  • Benzenesulfonyl group
  • Diaminotoluene
  • 1-sulfo,2-unsubstituted aromatic compound
  • Aminotoluene
  • Aniline or substituted anilines
  • Aryl ketone
  • Toluene
  • Monocyclic benzene moiety
  • Organosulfonic acid amide
  • Vinylogous amide
  • Organic sulfonic acid or derivatives
  • Organosulfonic acid or derivatives
  • Aminosulfonyl compound
  • Organosulfonic acid
  • Sulfonyl
  • Ketone
  • Secondary amine
  • Primary amine
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Amine
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • 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 Solubility0.0062 g/LALOGPS
logP2.86ALOGPS
logP4.38ChemAxon
logS-5ALOGPS
pKa (Strongest Acidic)-2.9ChemAxon
pKa (Strongest Basic)-0.3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area172.73 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity151.87 m³·mol⁻¹ChemAxon
Polarizability58.69 ųChemAxon
Number of Rings5ChemAxon
Bioavailability1ChemAxon
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, Positivesplash10-08i0-0101490000-827d929605ce8a5bb129Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a6r-1109600000-a4d560eaa9b2c42e03d3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-002f-6109100000-7a7c3c82b4d3f0990771Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0000190000-d7fa2c2727baea8b54e4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a6s-2900760000-3a5048ef44df3bdbe47bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-9700000000-85e54071c7fb462f9d6cSpectrum
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 ID44144786
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available