9,10-Dihydro-9,10-dioxoanthracene-2,7-disulphonic acid, sodium salt (CHEM008929)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 02:55:15 UTC
Update Date2016-11-09 01:13:53 UTC
Accession NumberCHEM008929
Identification
Common Name9,10-Dihydro-9,10-dioxoanthracene-2,7-disulphonic acid, sodium salt
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • HPV EPA Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Sodium 9,10-dioxo-7-sulfO-9,10-dihydroanthracene-2-sulfonic acidGenerator
Sodium 9,10-dioxo-7-sulphO-9,10-dihydroanthracene-2-sulphonateGenerator
Sodium 9,10-dioxo-7-sulphO-9,10-dihydroanthracene-2-sulphonic acidGenerator
Chemical FormulaC14H7NaO8S2
Average Molecular Mass390.310 g/mol
Monoisotopic Mass389.948 g/mol
CAS Registry Number10017-59-1
IUPAC Namesodium 9,10-dioxo-7-sulfo-9,10-dihydroanthracene-2-sulfonate
Traditional Namesodium 9,10-dioxo-7-sulfoanthracene-2-sulfonate
SMILES[Na+].OS(=O)(=O)C1=CC2=C(C=C1)C(=O)C1=C(C=C(C=C1)S([O-])(=O)=O)C2=O
InChI IdentifierInChI=1S/C14H8O8S2.Na/c15-13-9-3-1-7(23(17,18)19)5-11(9)14(16)12-6-8(24(20,21)22)2-4-10(12)13;/h1-6H,(H,17,18,19)(H,20,21,22);/q;+1/p-1
InChI KeyNRPIKZANENIUOM-UHFFFAOYSA-M
Chemical Taxonomy
Description belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone.
KingdomOrganic compounds
Super ClassBenzenoids
ClassAnthracenes
Sub ClassAnthraquinones
Direct ParentAnthraquinones
Alternative Parents
Substituents
  • 9,10-anthraquinone
  • Anthraquinone
  • Arylsulfonic acid or derivatives
  • 1-sulfo,2-unsubstituted aromatic compound
  • Aryl ketone
  • Organic sulfonic acid or derivatives
  • Organosulfonic acid or derivatives
  • Organosulfonic acid
  • Sulfonyl
  • Ketone
  • Organic alkali metal salt
  • Organic sodium salt
  • Organosulfur compound
  • Organooxygen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organic salt
  • 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 Solubility0.12 g/LALOGPS
logP-0.08ALOGPS
logP1.28ChemAxon
logS-3.5ALOGPS
pKa (Strongest Acidic)-3.3ChemAxon
pKa (Strongest Basic)-7.4ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area145.71 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity81.27 m³·mol⁻¹ChemAxon
Polarizability32.72 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0f6x-0009000000-9a3ca047fe8bcaaeed47Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0f76-0039000000-68994554286e142b62deSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0019-3390000000-c831ddf3c89013409108Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0009000000-52edd4341854efe6d548Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0009000000-8f658c27677b80fda694Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000i-0019000000-23043fd54e6799a8ac7fSpectrum
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 ID82293
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available