1,3,6,8-Pyrenetetrasulfonic acid, tetrasodium salt (CHEM012960)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 04:05:05 UTC
Update Date2016-11-09 01:14:41 UTC
Accession NumberCHEM012960
Identification
Common Name1,3,6,8-Pyrenetetrasulfonic acid, tetrasodium salt
ClassSmall Molecule
Description
Contaminant Sources
  • HPV EPA Chemicals
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Tetrasodium pyrene-1,3,6,8-tetrasulfonic acidGenerator
Tetrasodium pyrene-1,3,6,8-tetrasulphonateGenerator
Tetrasodium pyrene-1,3,6,8-tetrasulphonic acidGenerator
Chemical FormulaC16H6Na4O12S4
Average Molecular Mass610.410 g/mol
Monoisotopic Mass609.833 g/mol
CAS Registry Number59572-10-0
IUPAC Nametetrasodium pyrene-1,3,6,8-tetrasulfonate
Traditional Nametetrasodium pyrene-1,3,6,8-tetrasulfonate
SMILES[Na+].[Na+].[Na+].[Na+].[O-]S(=O)(=O)C1=CC(=C2C=CC3=C(C=C(C4=C3C2=C1C=C4)S([O-])(=O)=O)S([O-])(=O)=O)S([O-])(=O)=O
InChI IdentifierInChI=1S/C16H10O12S4.4Na/c17-29(18,19)11-5-13(31(23,24)25)9-3-4-10-14(32(26,27)28)6-12(30(20,21)22)8-2-1-7(11)15(9)16(8)10;;;;/h1-6H,(H,17,18,19)(H,20,21,22)(H,23,24,25)(H,26,27,28);;;;/q;4*+1/p-4
InChI KeyUZBIRLJMURQVMX-UHFFFAOYSA-J
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
  • Phenanthrene
  • Naphthalene sulfonate
  • 1-naphthalene sulfonic acid or derivatives
  • 2-naphthalene sulfonic acid or derivatives
  • Naphthalene sulfonic acid or derivatives
  • 1-naphthalene sulfonate
  • 2-naphthalene sulfonate
  • Naphthalene
  • Arylsulfonic acid or derivatives
  • 1-sulfo,2-unsubstituted aromatic compound
  • Sulfonyl
  • Organosulfonic acid
  • Organosulfonic acid or derivatives
  • Organic sulfonic acid or derivatives
  • Organic alkali metal salt
  • Organosulfur compound
  • Organic oxygen compound
  • Organic salt
  • Organic sodium salt
  • Hydrocarbon derivative
  • 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 Solubility0.2 g/LALOGPS
logP0.85ALOGPS
logP1.01ChemAxon
logS-3.5ALOGPS
pKa (Strongest Acidic)-3.1ChemAxon
Physiological Charge-4ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area228.8 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity104.73 m³·mol⁻¹ChemAxon
Polarizability44.01 ųChemAxon
Number of Rings4ChemAxon
Bioavailability0ChemAxon
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, Positivesplash10-03di-0000009000-c7971b8ab490df8db390Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0000009000-c7971b8ab490df8db390Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-0000009000-c7971b8ab490df8db390Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0000009000-de2e827a2e49c642c708Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0000009000-de2e827a2e49c642c708Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-0000009000-de2e827a2e49c642c708Spectrum
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 ID101082
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available