4,11-Triphenodioxazinedisulfonic acid, 3,10-diamino-6,13-dichloro- (CHEM043126)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 10:37:18 UTC
Update Date2016-11-09 01:22:52 UTC
Accession NumberCHEM043126
Identification
Common Name4,11-Triphenodioxazinedisulfonic acid, 3,10-diamino-6,13-dichloro-
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
3,10-Diamino-6,13-dichloro-5,12-dioxa-7,14-diazapentacene-4,11-disulfonateGenerator
3,10-Diamino-6,13-dichloro-5,12-dioxa-7,14-diazapentacene-4,11-disulphonateGenerator
3,10-Diamino-6,13-dichloro-5,12-dioxa-7,14-diazapentacene-4,11-disulphonic acidGenerator
Chemical FormulaC18H10Cl2N4O8S2
Average Molecular Mass545.320 g/mol
Monoisotopic Mass543.932 g/mol
CAS Registry Number98210-99-2
IUPAC Name3,10-diamino-6,13-dichloro-5,12-dioxa-7,14-diazapentacene-4,11-disulfonic acid
Traditional Name3,10-diamino-6,13-dichloro-5,12-dioxa-7,14-diazapentacene-4,11-disulfonic acid
SMILESNC1=C(C2=C(C=C1)N=C1C(Cl)=C3OC4=C(C=CC(N)=C4S(O)(=O)=O)N=C3C(Cl)=C1O2)S(O)(=O)=O
InChI IdentifierInChI=1S/C18H10Cl2N4O8S2/c19-9-11-15(31-13-7(23-11)3-1-5(21)17(13)33(25,26)27)10(20)12-16(9)32-14-8(24-12)4-2-6(22)18(14)34(28,29)30/h1-4H,21-22H2,(H,25,26,27)(H,28,29,30)
InChI KeyFEHDDMUMJIFOOE-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as phenoxazines. These are polycyclic aromatic compounds containing a phenoxazine moiety, which is a linear tricyclic system that consists of a two benzene rings joined by a 1,4-oxazine ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzoxazines
Sub ClassPhenoxazines
Direct ParentPhenoxazines
Alternative Parents
Substituents
  • Phenoxazine
  • Diaryl ether
  • Arylsulfonic acid or derivatives
  • Aryl chloride
  • Aryl halide
  • Benzenoid
  • Organic sulfonic acid or derivatives
  • Organosulfonic acid or derivatives
  • Sulfonyl
  • Organosulfonic acid
  • Ether
  • Oxacycle
  • Azacycle
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organochloride
  • Organohalogen compound
  • Amine
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Primary amine
  • Organic nitrogen compound
  • 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 Solubility0.023 g/LALOGPS
logP-0.16ALOGPS
logP0.96ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)-4.6ChemAxon
pKa (Strongest Basic)1.51ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area203.96 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity129.09 m³·mol⁻¹ChemAxon
Polarizability48.56 ųChemAxon
Number of Rings5ChemAxon
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, Positivesplash10-002f-0000090000-cb3ad674e9c2447851f4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03dl-0001790000-4f77ca9e49830887e24bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9100000000-64821c5b19982a838a88Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-1000090000-2528fe79df9ba80d9489Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01ox-2003890000-689ece16e0ad629c8acaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-02ai-9303400000-4deaadf3a14d6ec1da92Spectrum
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 ID5713223
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available