2-(4-(4-fluoro-6-(2-sulfoethylamino)-[1,3,5]triazin-2-ylamino)-2-ureidophenylazo)-5-(4-sulfophenylazo)benzene-1-sulfonic acid (CHEM044853)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 12:37:43 UTC
Update Date2016-11-09 01:23:13 UTC
Accession NumberCHEM044853
Identification
Common Name2-(4-(4-fluoro-6-(2-sulfoethylamino)-[1,3,5]triazin-2-ylamino)-2-ureidophenylazo)-5-(4-sulfophenylazo)benzene-1-sulfonic acid
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-[(e)-2-[4-({6-fluoro-4-[(2-sulfoethyl)imino]-1,2,3,4-tetrahydro-1,3,5-triazin-2-ylidene}amino)-2-[(C-hydroxycarbonimidoyl)amino]phenyl]diazen-1-yl]-5-[(e)-2-(4-sulfophenyl)diazen-1-yl]benzene-1-sulfonateGenerator
2-[(e)-2-[4-({6-fluoro-4-[(2-sulphoethyl)imino]-1,2,3,4-tetrahydro-1,3,5-triazin-2-ylidene}amino)-2-[(C-hydroxycarbonimidoyl)amino]phenyl]diazen-1-yl]-5-[(e)-2-(4-sulphophenyl)diazen-1-yl]benzene-1-sulphonateGenerator
2-[(e)-2-[4-({6-fluoro-4-[(2-sulphoethyl)imino]-1,2,3,4-tetrahydro-1,3,5-triazin-2-ylidene}amino)-2-[(C-hydroxycarbonimidoyl)amino]phenyl]diazen-1-yl]-5-[(e)-2-(4-sulphophenyl)diazen-1-yl]benzene-1-sulphonic acidGenerator
Chemical FormulaC24H22FN11O10S3
Average Molecular Mass739.690 g/mol
Monoisotopic Mass739.070 g/mol
CAS Registry NumberNot Available
IUPAC Name2-[(E)-2-[4-({6-fluoro-4-[(2-sulfoethyl)imino]-1,2,3,4-tetrahydro-1,3,5-triazin-2-ylidene}amino)-2-[(C-hydroxycarbonimidoyl)amino]phenyl]diazen-1-yl]-5-[(E)-2-(4-sulfophenyl)diazen-1-yl]benzene-1-sulfonic acid
Traditional Name2-[(E)-2-[4-({4-fluoro-6-[(2-sulfoethyl)imino]-1,3-dihydro-1,3,5-triazin-2-ylidene}amino)-2-(C-hydroxycarbonimidoylamino)phenyl]diazen-1-yl]-5-[(E)-2-(4-sulfophenyl)diazen-1-yl]benzenesulfonic acid
SMILESOC(=N)NC1=C(C=CC(=C1)N=C1NC(F)=NC(N1)=NCCS(O)(=O)=O)\N=N\C1=C(C=C(C=C1)\N=N\C1=CC=C(C=C1)S(O)(=O)=O)S(O)(=O)=O
InChI IdentifierInChI=1S/C24H22FN11O10S3/c25-21-30-23(27-9-10-47(38,39)40)32-24(31-21)28-14-3-7-17(19(11-14)29-22(26)37)35-36-18-8-4-15(12-20(18)49(44,45)46)34-33-13-1-5-16(6-2-13)48(41,42)43/h1-8,11-12H,9-10H2,(H3,26,29,37)(H,38,39,40)(H,41,42,43)(H,44,45,46)(H2,27,28,30,31,32)/b34-33+,36-35+
InChI KeyJVLTWZXUFNCTPH-WXBFSDFVSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as azobenzenes. These are organonitrogen aromatic compounds that contain a central azo group, where each nitrogen atom is conjugated to a benzene ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzobenzenes
Sub ClassNot Available
Direct ParentAzobenzenes
Alternative Parents
Substituents
  • Azobenzene
  • Benzenesulfonate
  • Benzenesulfonyl group
  • 1-sulfo,2-unsubstituted aromatic compound
  • Arylsulfonic acid or derivatives
  • Halo-s-triazine
  • 1,3,5-triazine
  • Benzenoid
  • Triazine
  • Monocyclic benzene moiety
  • Aryl halide
  • Aryl fluoride
  • Heteroaromatic compound
  • Alkanesulfonic acid
  • Sulfonyl
  • Organosulfonic acid
  • Organosulfonic acid or derivatives
  • Organic sulfonic acid or derivatives
  • Isourea
  • Azo compound
  • Azacycle
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Carboximidic acid derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organofluoride
  • Organohalogen compound
  • Imine
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic 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 Solubility0.04 g/LALOGPS
logP0.28ALOGPS
logP-3.8ChemAxon
logS-4.3ALOGPS
pKa (Strongest Acidic)-6.3ChemAxon
pKa (Strongest Basic)21.43ChemAxon
Physiological Charge-5ChemAxon
Hydrogen Acceptor Count21ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area329.8 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity188.93 m³·mol⁻¹ChemAxon
Polarizability68.87 ųChemAxon
Number of Rings4ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-05fu-0507039800-a41d63c6a089befb96c2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0201039100-c04ff32c305462670ab0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-06r6-2779143000-fc854dcb8e8ec9fd01dfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-006x-4503019100-7d7ba6f86529324218f0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-9202017100-305d29ba6304c1079f9bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-007x-9802000000-78513b75c1035e72d47bSpectrum
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