4,4'-diamino-9,9',10,10'-tetrahydro-9,9',10,10'-tetraoxo[1,1'-bianthracene]-3,3'-disulfonic acid (CED0141154)

Record Information
Version1.0
Creation Date2016-06-03 12:06:44 UTC
Update Date2026-08-31 11:11:17 UTC
Accession NumberCHEM044354
Identification
Common Name4,4'-diamino-9,9',10,10'-tetrahydro-9,9',10,10'-tetraoxo[1,1'-bianthracene]-3,3'-disulfonic acid
ClassSmall Molecule
Description
4,4'-diamino-9,9',10,10'-tetrahydro-9,9',10,10'-tetraoxo[1,1'-bianthracene]-3,3'-disulfonic acid belongs to the anthraquinones, a subclass of anthracenes within the organic compounds. With an average molecular weight of 604.56 g/mol, 4,4'-diamino-9,9',10,10'-tetrahydro-9,9',10,10'-tetraoxo[1,1'-bianthracene]-3,3'-disulfonic acid is a heavy molecule. It has the chemical formula C28H16N2O10S2. This compound has been identified in or released from 19 recorded sources across multiple sectors. Within aquatic systems and sediments, it is found in groundwater, surface water, seawater, and freshwater. It is present in drinking water and water supply sources, including tap water, bottled water, and desalinated water. Regarding wastewater, sanitation, and biosolids, the compound is recorded in industrial wastewater, mine wastewater, wastewater treatment effluent, and unspecified wastewater. Additionally, it has been detected in appliances, HVAC, and refrigerants, specifically in water heaters and water coolers. In the marine, shipping, and aquaculture sector, it is found in bilge water and ballast water, while in agriculture and land management, it is present in irrigation water. Two additional sectors have also been recorded as sources. Exposure routes for this substance include oral, inhalation, and touch.
Contaminant Type
  • PMT
Chemical Structure
SynonymsNot Available
Chemical FormulaC28H16N2O10S2
Average Molecular Mass604.560 g/mol
Monoisotopic Mass604.025 g/mol
CAS Registry NumberNot Available
IUPAC Name4,4'-diamino-9,9',10,10'-tetraoxo-9H,9'H,10H,10'H-[1,1'-bianthracene]-3,3'-disulfonic acid
Traditional Name4,4'-diamino-9,9',10,10'-tetraoxo-[1,1'-bianthracene]-3,3'-disulfonic acid
SMILESNC1=C(C=C(C2=CC(=C(N)C3=C2C(=O)C2=CC=CC=C2C3=O)S(O)(=O)=O)C2=C1C(=O)C1=CC=CC=C1C2=O)S(O)(=O)=O
InChI IdentifierInChI=1S/C28H16N2O10S2/c29-23-17(41(35,36)37)9-15(19-21(23)27(33)13-7-3-1-5-11(13)25(19)31)16-10-18(42(38,39)40)24(30)22-20(16)26(32)12-6-2-4-8-14(12)28(22)34/h1-10H,29-30H2,(H,35,36,37)(H,38,39,40)
InChI KeyHMHNPBXGEXSGLR-UHFFFAOYSA-N
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
  • Vinylogous amide
  • Ketone
  • Organic nitrogen compound
  • Amine
  • Primary amine
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organopnictogen compound
  • 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
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Organoleptic EffectsNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.011 g/LALOGPS
logP0.79ALOGPS
logP-0.74ChemAxon
logS-4.8ALOGPS
pKa (Strongest Acidic)-2.8ChemAxon
pKa (Strongest Basic)-1.5ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area229.06 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity152.03 m³·mol⁻¹ChemAxon
Polarizability57.37 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-052r-0000096000-e9c03247fcef77ddc071Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-05i0-0000391000-494f3fdda45558707e50Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4m-1024970000-13924ca45f14c1cf114bNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0udi-0000019000-e730411b552f39b0f9f2Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0fk9-2000397000-338237f66477a5f71affNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-001i-9001430000-7475979cc70dd4caaa64Not AvailableView Spectrum
Toxicity Profile
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Toxicity Values
Toxicity ValueUnitValue RangeOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalReference
6748.0Log mg/kg[3800:12000]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
3Irrigation waterAgriculture & land managementNot Available
27Water CoolersAppliances, HVAC & refrigerantsNot Available
43Water heatersAppliances, HVAC & refrigerantsNot Available
50GroundwaterAquatic systems & sedimentsNot Available
51Surface waterAquatic systems & sedimentsNot Available
52SeawaterAquatic systems & sedimentsNot Available
53FreshwaterAquatic systems & sedimentsNot Available
70Stormwater runoffAutomotive & urban infrastructureNot Available
88Waterproofing spraysBuilding & ConstructionNot Available
115Drinking waterDrinking water & water supplyNot Available
116Tap waterDrinking water & water supplyNot Available
117Bottled waterDrinking water & water supplyNot Available
118Desalinated waterDrinking water & water supplyNot Available
181Ballast waterMarine, shipping & aquacultureNot Available
182Bilge waterMarine, shipping & aquacultureNot Available
468Industrial wastewaterWastewater, sanitation & biosolidsNot Available
470Wastewater treatment effluentWastewater, sanitation & biosolidsNot Available
475Mine wastewaterWastewater, sanitation & biosolidsNot Available
477Wastewater, unspecifiedWastewater, sanitation & biosolidsNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
P2Y purinoceptor 12 structureClick to view 3D structureP2Y purinoceptor 12Q9H244HumansPredicted (SEA)2.02408
Click to view 3D structureP2X purinoceptor 2P49653Rattus norvegicusPredicted (SEA)3.03612
Click to view 3D structureP2X purinoceptor 4P51577Rattus norvegicusPredicted (SEA)2.64687
Click to view 3D structureP2Y purinoceptor 4P51582HumansPredicted (SEA)4.7488
Click to view 3D structureP2Y purinoceptor 2P41231HumansPredicted (SEA)11.4438
Click to view 3D structureP2Y purinoceptor 6Q15077HumansPredicted (SEA)5.29375
Click to view 3D structure5'-nucleotidaseP21588Rattus norvegicusPredicted (SEA)4.9045
Induced myeloid leukemia cell differentiation protein Mcl-1 structureClick to view 3D structureInduced myeloid leukemia cell differentiation protein Mcl-1Q07820HumansPredicted (SEA)20.2408
Click to view 3D structureP2Y purinoceptor 6Q63371Rattus norvegicusPredicted (SEA)4.28171
P2Y purinoceptor 1 structureClick to view 3D structureP2Y purinoceptor 1P47900HumansPredicted (SEA)27.0137
Click to view 3D structureNucleoside triphosphate diphosphohydrolase 3A6I415Rattus norvegicusPredicted (SEA)1.01204
Click to view 3D structureP2X purinoceptor 1P47824Rattus norvegicusPredicted (SEA)3.42537
Amine oxidase [flavin-containing] A structureClick to view 3D structureAmine oxidase [flavin-containing] AP21397HumansPredicted (SEA)52.6261
Click to view 3D structureFemale germline-specific tumor suppressor gld-1Q17339Caenorhabditis elegansPredicted (SEA)0.544945
Click to view 3D structureProtein RecAP9WHJ3Mycobacterium tuberculosisPredicted (SEA)24.0554
Adenosine receptor A2a structureClick to view 3D structureAdenosine receptor A2aP29274HumansPredicted (SEA)124.325
Protein S100-A4 structureClick to view 3D structureProtein S100-A4P26447HumansPredicted (SEA)1.40129
Cysteine protease ATG4B structureClick to view 3D structureCysteine protease ATG4BQ9Y4P1HumansPredicted (SEA)7.47353
Click to view 3D structureP2Y purinoceptor 2P35383Mus musculusPredicted (SEA)1.01204
Receptor-type tyrosine-protein phosphatase C structureClick to view 3D structureReceptor-type tyrosine-protein phosphatase CP08575HumansPredicted (SEA)4.35956
Choline O-acetyltransferase structureClick to view 3D structureCholine O-acetyltransferaseP28329HumansPredicted (SEA)0.622794
Apoptotic protease-activating factor 1 structureClick to view 3D structureApoptotic protease-activating factor 1O14727HumansPredicted (SEA)8.09632
Tyrosyl-DNA phosphodiesterase 2 structureClick to view 3D structureTyrosyl-DNA phosphodiesterase 2O95551HumansPredicted (SEA)3.97031
Cyclin-dependent kinase 2 structureClick to view 3D structureCyclin-dependent kinase 2P24941HumansPredicted (SEA)629.956
Casein kinase I isoform delta structureClick to view 3D structureCasein kinase I isoform deltaP48730HumansPredicted (SEA)428.638
Concentrations
Not Available
External Links
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 ID80120
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References