1,3,6-Pyrenetrisulfonic acid, 8-hydroxy-, trisodium salt (CHEM013238)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 04:10:25 UTC
Update Date2016-11-09 01:14:44 UTC
Accession NumberCHEM013238
Identification
Common Name1,3,6-Pyrenetrisulfonic acid, 8-hydroxy-, trisodium salt
ClassSmall Molecule
Description
Contaminant Sources
  • HPV EPA Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
11389 GreenChEBI
8-Hydroxy-1,3,6-pyrenetrisulfonic acid trisodium saltChEBI
8-Hydroxypyrene-1,3,6-trisulfonic acid sodium saltChEBI
Japan green 204ChEBI
Solvent green 7ChEBI
Trisodium 1-hydroxy-3,6,8-pyrenetrisulfonateChEBI
8-Hydroxy-1,3,6-pyrenetrisulfonate trisodium saltGenerator
8-Hydroxy-1,3,6-pyrenetrisulphonate trisodium saltGenerator
8-Hydroxy-1,3,6-pyrenetrisulphonic acid trisodium saltGenerator
8-Hydroxypyrene-1,3,6-trisulfonate sodium saltGenerator
8-Hydroxypyrene-1,3,6-trisulphonate sodium saltGenerator
8-Hydroxypyrene-1,3,6-trisulphonic acid sodium saltGenerator
Trisodium 1-hydroxy-3,6,8-pyrenetrisulfonic acidGenerator
Trisodium 1-hydroxy-3,6,8-pyrenetrisulphonateGenerator
Trisodium 1-hydroxy-3,6,8-pyrenetrisulphonic acidGenerator
Trisodium;8-hydroxypyrene-1,3,6-trisulfonic acidGenerator
Trisodium;8-hydroxypyrene-1,3,6-trisulphonateGenerator
Trisodium;8-hydroxypyrene-1,3,6-trisulphonic acidGenerator
1-Hydroxypyrene-3,6,8-trisulfonic acidMeSH
8-Hydroxypyrene-1,3,6-trisulfonateMeSH
8-Hydroxypyrene-1,3,6-trisulfonic acidMeSH
D.C. green no. 8MeSH
PyranineMeSH
D And C green no. 8 free acidMeSH
D And C green no. 8MeSH
Pyranine free acidMeSH
Green 8MeSH
Chemical FormulaC16H7Na3O10S3
Average Molecular Mass524.370 g/mol
Monoisotopic Mass523.889 g/mol
CAS Registry Number6358-69-6
IUPAC Nametrisodium 6-sulfo-3,8-disulfonatopyren-1-olate
Traditional Nametrisodium 6-sulfo-3,8-disulfonatopyren-1-olate
SMILES[Na+].[Na+].[Na+].OS(=O)(=O)C1=C2C=CC3=C(C=C([O-])C4=C3C2=C(C=C4)C(=C1)S([O-])(=O)=O)S([O-])(=O)=O
InChI IdentifierInChI=1S/C16H10O10S3.3Na/c17-11-5-12(27(18,19)20)8-3-4-10-14(29(24,25)26)6-13(28(21,22)23)9-2-1-7(11)15(8)16(9)10;;;/h1-6,17H,(H,18,19,20)(H,21,22,23)(H,24,25,26);;;/q;3*+1/p-3
InChI KeyKXXXUIKPSVVSAW-UHFFFAOYSA-K
Chemical Taxonomy
Description belongs to the class of organic compounds known as pyrenes. Pyrenes are compounds containing a pyrene moiety, which consists four fused benzene rings, resulting in a flat aromatic system.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPyrenes
Sub ClassNot Available
Direct ParentPyrenes
Alternative Parents
Substituents
  • Pyrene
  • Phenanthrol
  • Phenanthrene
  • Naphthalene sulfonate
  • 2-naphthalene sulfonate
  • 1-naphthalene sulfonate
  • Naphthalene sulfonic acid or derivatives
  • 2-naphthalene sulfonic acid or derivatives
  • 1-naphthalene sulfonic acid or derivatives
  • 2-naphthol
  • 1-naphthol
  • Naphthalene
  • Arylsulfonic acid or derivatives
  • 1-sulfo,2-unsubstituted aromatic compound
  • 1-hydroxy-2-unsubstituted benzenoid
  • Sulfonyl
  • Organosulfonic acid
  • Organosulfonic acid or derivatives
  • Organic sulfonic acid or derivatives
  • Organic alkali metal salt
  • Organic sodium salt
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Organic oxide
  • Organic oxygen compound
  • Organic salt
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic 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 Solubility0.11 g/LALOGPS
logP0.08ALOGPS
logP1.52ChemAxon
logS-3.7ALOGPS
pKa (Strongest Acidic)-2.8ChemAxon
pKa (Strongest Basic)-6.2ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area191.83 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity108.88 m³·mol⁻¹ChemAxon
Polarizability39.6 ųChemAxon
Number of Rings4ChemAxon
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, Positivesplash10-00di-0000090000-143f69f5acef3eefc21dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0000090000-143f69f5acef3eefc21dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-0000090000-143f69f5acef3eefc21dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0000090000-bec2137493192f6b009bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0000090000-bec2137493192f6b009bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-0000090000-bec2137493192f6b009bSpectrum
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 LinkPyranine
Chemspider IDNot Available
ChEBI ID52083
PubChem Compound ID61388
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available