SP600125 (CHEM017548)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 04:27:21 UTC
Update Date2016-11-09 01:15:37 UTC
Accession NumberCHEM017548
Identification
Common NameSP600125
ClassSmall Molecule
Description
Contaminant Sources
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
1,9-PyrazoloanthroneChEBI
2H-Dibenzo[CD,g]indazol-6-oneChEBI
C.I. 70300ChEBI
PyrazoleanthroneChEBI
SP 600125ChEBI
PyrazolanthroneChEBI
Anthra(1,9-CD)pyrazol-6(2H)-oneMeSH
2H-Dibenzo(CD,g)indazol-6-oneMeSH
Chemical FormulaC14H8N2O
Average Molecular Mass220.226 g/mol
Monoisotopic Mass220.064 g/mol
CAS Registry Number129-56-6
IUPAC Name14,15-diazatetracyclo[7.6.1.0²,⁷.0¹³,¹⁶]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-8-one
Traditional Name14,15-diazatetracyclo[7.6.1.0²,⁷.0¹³,¹⁶]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-8-one
SMILESO=C1C2=CC=CC3=C2C(=NN3)C2=C1C=CC=C2
InChI IdentifierInChI=1S/C14H8N2O/c17-14-9-5-2-1-4-8(9)13-12-10(14)6-3-7-11(12)15-16-13/h1-7H,(H,15,16)
InChI KeyACPOUJIDANTYHO-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as anthracenes. These are organic compounds containing a system of three linearly fused benzene rings.
KingdomOrganic compounds
Super ClassBenzenoids
ClassAnthracenes
Sub ClassNot Available
Direct ParentAnthracenes
Alternative Parents
Substituents
  • Anthracene
  • Benzopyrazole
  • Indazole
  • Aryl ketone
  • Heteroaromatic compound
  • Pyrazole
  • Azole
  • Ketone
  • Azacycle
  • Organoheterocyclic compound
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic oxide
  • 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 Solubility0.19 g/LALOGPS
logP2.76ALOGPS
logP2.82ChemAxon
logS-3.1ALOGPS
pKa (Strongest Acidic)12.77ChemAxon
pKa (Strongest Basic)0.46ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area45.75 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity65.35 m³·mol⁻¹ChemAxon
Polarizability22.72 ųChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00di-0490000000-95d60ee1c6f6df2c57d0Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0090000000-64bf89dfe95598b9e019Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0920000000-226fa3c850d818fa49adSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-1910000000-4af8e29180a583a21ae1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0090000000-854757a881e6c7b7e94aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0090000000-ef04a7dd6ac5e74e9455Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-0890000000-232df6e625edf3ab6c79Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0090000000-edf81738e91fe9c9d143Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0090000000-edf81738e91fe9c9d143Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-0090000000-edf81738e91fe9c9d143Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0090000000-de26bc4b37ed48fd72cdSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0090000000-de26bc4b37ed48fd72cdSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-0090000000-de26bc4b37ed48fd72cdSpectrum
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 IDDB01782
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 Link1,9-Pyrazoloanthrone
Chemspider IDNot Available
ChEBI ID90695
PubChem Compound ID8515
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=25866226
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=26465378
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=26704630
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=27005940