4-[4-chloro-6-(4-methyl-2-sulfophenylamino)-1,3,5-triazin-2-ylamino]-6-(4,5-dimethyl-2-sulfophenylazo)-5-hydroxynaphthalene-2,7-disulfonate (CHEM044909)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 12:40:44 UTC
Update Date2016-11-09 01:23:14 UTC
Accession NumberCHEM044909
Identification
Common Name4-[4-chloro-6-(4-methyl-2-sulfophenylamino)-1,3,5-triazin-2-ylamino]-6-(4,5-dimethyl-2-sulfophenylazo)-5-hydroxynaphthalene-2,7-disulfonate
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
5-({6-chloro-4-[(4-methyl-2-sulfophenyl)imino]-1,2,3,4-tetrahydro-1,3,5-triazin-2-ylidene}amino)-3-[(e)-2-(4,5-dimethyl-2-sulfophenyl)diazen-1-yl]-4-hydroxynaphthalene-2,7-disulfonateGenerator
5-({6-chloro-4-[(4-methyl-2-sulphophenyl)imino]-1,2,3,4-tetrahydro-1,3,5-triazin-2-ylidene}amino)-3-[(e)-2-(4,5-dimethyl-2-sulphophenyl)diazen-1-yl]-4-hydroxynaphthalene-2,7-disulphonateGenerator
5-({6-chloro-4-[(4-methyl-2-sulphophenyl)imino]-1,2,3,4-tetrahydro-1,3,5-triazin-2-ylidene}amino)-3-[(e)-2-(4,5-dimethyl-2-sulphophenyl)diazen-1-yl]-4-hydroxynaphthalene-2,7-disulphonic acidGenerator
Chemical FormulaC28H24ClN7O13S4
Average Molecular Mass830.230 g/mol
Monoisotopic Mass829.000 g/mol
CAS Registry NumberNot Available
IUPAC Name5-({6-chloro-4-[(4-methyl-2-sulfophenyl)imino]-1,2,3,4-tetrahydro-1,3,5-triazin-2-ylidene}amino)-3-[(E)-2-(4,5-dimethyl-2-sulfophenyl)diazen-1-yl]-4-hydroxynaphthalene-2,7-disulfonic acid
Traditional Name5-({4-chloro-6-[(4-methyl-2-sulfophenyl)imino]-1,3-dihydro-1,3,5-triazin-2-ylidene}amino)-3-[(E)-2-(4,5-dimethyl-2-sulfophenyl)diazen-1-yl]-4-hydroxynaphthalene-2,7-disulfonic acid
SMILESCC1=CC(=C(C=C1)N=C1NC(NC(Cl)=N1)=NC1=C2C(O)=C(\N=N\C3=C(C=C(C)C(C)=C3)S(O)(=O)=O)C(=CC2=CC(=C1)S(O)(=O)=O)S(O)(=O)=O)S(O)(=O)=O
InChI IdentifierInChI=1S/C28H24ClN7O13S4/c1-12-4-5-17(20(6-12)51(41,42)43)30-27-32-26(29)33-28(34-27)31-19-11-16(50(38,39)40)9-15-10-22(53(47,48)49)24(25(37)23(15)19)36-35-18-7-13(2)14(3)8-21(18)52(44,45)46/h4-11,37H,1-3H3,(H,38,39,40)(H,41,42,43)(H,44,45,46)(H,47,48,49)(H2,30,31,32,33,34)/b36-35+
InChI KeyLWZDHUFESVTWHS-ULDVOPSXSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as p-hydroxybenzoic acid alkyl esters. These are aromatic compounds containing a benzoic acid, which is esterified with an alkyl group and para-substituted with a hydroxyl group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct Parentp-Hydroxybenzoic acid alkyl esters
Alternative Parents
Substituents
  • P-hydroxybenzoic acid alkyl ester
  • Benzoyl
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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 Solubility0.017 g/LALOGPS
logP-0.62ALOGPS
logP-1.6ChemAxon
logS-4.7ALOGPS
pKa (Strongest Acidic)-3.3ChemAxon
pKa (Strongest Basic)-0.53ChemAxon
Physiological Charge-5ChemAxon
Hydrogen Acceptor Count20ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area323.57 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity196.68 m³·mol⁻¹ChemAxon
Polarizability78.16 ųChemAxon
Number of Rings5ChemAxon
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, Positivesplash10-01qa-0210003690-68227676742427faa1cdSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00kb-0100116910-aa2a54f224447ff0e700Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fri-0921013100-462d20f25289d3d27f51Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0gb9-0260035910-3a5bee073cb835e3f3bcSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-3651149810-c2aade93095b924d4230Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00ls-6941110000-26f05cf296e935705392Spectrum
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