7-(4-(4-fluoro-6-(2-(2-vinylsulfonylethoxy)ethylamino)-1,3,5-triazine- 2-ylamino)-2-ureidophenylazo)naphthalene-1,3,6-trisulfonic acid (CHEM044768)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesTargets (25)XML
Record Information
Version1.0
Creation Date2016-06-03 12:33:26 UTC
Update Date2026-03-31 17:35:38 UTC
Accession NumberCHEM044768
Identification
Common Name7-(4-(4-fluoro-6-(2-(2-vinylsulfonylethoxy)ethylamino)-1,3,5-triazine- 2-ylamino)-2-ureidophenylazo)naphthalene-1,3,6-trisulfonic acid
ClassSmall Molecule
Description7-(4-(4-fluoro-6-(2-(2-vinylsulfonylethoxy)ethylamino)-1,3,5-triazine- 2-ylamino)-2-ureidophenylazo)naphthalene-1,3,6-trisulfonic acid belongs to the naphthalene sulfonic acids and derivatives, a subclass of naphthalenes within the organic compounds. It has the formula C26H26FN9O13S4. With an average molecular weight of 819.78 g/mol, 7-(4-(4-fluoro-6-(2-(2-vinylsulfonylethoxy)ethylamino)-1,3,5-triazine- 2-ylamino)-2-ureidophenylazo)naphthalene-1,3,6-trisulfonic acid is a heavy molecule.
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
7-[(e)-2-(4-{[4-({2-[2-(ethenesulfonyl)ethoxy]ethyl}imino)-6-fluoro-1,2,3,4-tetrahydro-1,3,5-triazin-2-ylidene]amino}-2-[(C-hydroxycarbonimidoyl)amino]phenyl)diazen-1-yl]naphthalene-1,3,6-trisulfonateGenerator
7-[(e)-2-(4-{[4-({2-[2-(ethenesulphonyl)ethoxy]ethyl}imino)-6-fluoro-1,2,3,4-tetrahydro-1,3,5-triazin-2-ylidene]amino}-2-[(C-hydroxycarbonimidoyl)amino]phenyl)diazen-1-yl]naphthalene-1,3,6-trisulphonateGenerator
7-[(e)-2-(4-{[4-({2-[2-(ethenesulphonyl)ethoxy]ethyl}imino)-6-fluoro-1,2,3,4-tetrahydro-1,3,5-triazin-2-ylidene]amino}-2-[(C-hydroxycarbonimidoyl)amino]phenyl)diazen-1-yl]naphthalene-1,3,6-trisulphonic acidGenerator
Chemical FormulaC26H26FN9O13S4
Average Molecular Mass819.780 g/mol
Monoisotopic Mass819.052 g/mol
CAS Registry NumberNot Available
IUPAC NameNot Available
Traditional Name7-[(E)-2-(4-{[4-({2-[2-(ethenesulfonyl)ethoxy]ethyl}imino)-6-fluoro-1,3-dihydro-1,3,5-triazin-2-ylidene]amino}-2-(C-hydroxycarbonimidoylamino)phenyl)diazen-1-yl]naphthalene-1,3,6-trisulfonic acid
SMILESOC(=N)NC1=C(C=CC(=C1)N=C1NC(F)=NC(N1)=NCCOCCS(=O)(=O)C=C)\N=N\C1=CC2=C(C=C(C=C2C=C1S(O)(=O)=O)S(O)(=O)=O)S(O)(=O)=O
InChI IdentifierInChI=1S/C26H26FN9O13S4/c1-2-50(38,39)8-7-49-6-5-29-25-32-23(27)33-26(34-25)30-15-3-4-18(19(11-15)31-24(28)37)35-36-20-13-17-14(10-22(20)53(46,47)48)9-16(51(40,41)42)12-21(17)52(43,44)45/h2-4,9-13H,1,5-8H2,(H3,28,31,37)(H,40,41,42)(H,43,44,45)(H,46,47,48)(H2,29,30,32,33,34)/b36-35+
InChI KeyHYEFCMYYZLVGFL-ULDVOPSXSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as 2-naphthalene sulfonates. These are organic aromatic compounds that contain a naphthalene moiety that carries a sulfonic acid group at the 2-position. Naphthalene is a bicyclic compound that is made up of two fused benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassNaphthalenes
Sub ClassNaphthalene sulfonic acids and derivatives
Direct Parent2-naphthalene sulfonates
Alternative Parents
Substituents
  • 2-naphthalene sulfonate
  • 1-naphthalene sulfonate
  • 2-naphthalene sulfonic acid or derivatives
  • 1-naphthalene sulfonic acid or derivatives
  • 1-sulfo,2-unsubstituted aromatic compound
  • Arylsulfonic acid or derivatives
  • Halo-s-triazine
  • 1,3,5-triazine
  • Triazine
  • Monocyclic benzene moiety
  • Aryl halide
  • Aryl fluoride
  • Heteroaromatic compound
  • Sulfonyl
  • Organosulfonic acid
  • Organosulfonic acid or derivatives
  • Organic sulfonic acid or derivatives
  • Sulfone
  • Isourea
  • Azo compound
  • Azacycle
  • Organoheterocyclic compound
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Ether
  • Dialkyl ether
  • 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 heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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 Solubility0.015 g/LALOGPS
logP-0.46ALOGPS
logP-6.5ChemAxon
logS-4.7ALOGPS
pKa (Strongest Acidic)-6.1ChemAxon
pKa (Strongest Basic)21.42ChemAxon
Physiological Charge-5ChemAxon
Hydrogen Acceptor Count22ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area348.45 ŲChemAxon
Rotatable Bond Count14ChemAxon
Refractivity199.65 m³·mol⁻¹ChemAxon
Polarizability75.63 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, Positivesplash10-0006-9003101850-265b55d85704eb59662cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01tl-2001006910-fc5a9ebd7a3071280100Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00ko-6197115300-611aa66a5fc5e37cf34fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-008c-5004002910-433de465a6804f192a70Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-9002002200-80994751de2443e13cd6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000x-9014000000-cd71dd34f2c51888dafbSpectrum
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