9,10-Anthracenedione, 1,8-bis(phenylthio)- (CED0148023)

Record Information
Version1.0
Creation Date2016-05-19 03:15:56 UTC
Update Date2026-08-22 05:44:35 UTC
SynCED IDCED0148023
Secondary Accession Numbers
  • CHEM010065
Identification
Common Name9,10-Anthracenedione, 1,8-bis(phenylthio)-
ClassSmall Molecule
Description
9,10-Anthracenedione, 1,8-bis(phenylthio)- is an organic compound with the formula C26H16O2S2 and an average molecular weight of 424.50 g/mol. 9,10-Anthracenedione, 1,8-bis(phenylthio)- belongs to the anthraquinones, a subclass of anthracenes within the organic compounds. It is classified under the superclass of benzenoids. This substance is utilized as an industrial pigment.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC26H16O2S2
Average Molecular Mass424.500 g/mol
Monoisotopic Mass424.059 g/mol
CAS Registry Number13676-91-0
IUPAC NameNot Available
Traditional NameNot Available
SMILESC1=CC=C(C=C1)SC2=CC=CC3=C2C(=O)C4=C(C3=O)C=CC=C4SC5=CC=CC=C5
InChI IdentifierInChI=1S/C26H16O2S2/c27-25-19-13-7-15-21(29-17-9-3-1-4-10-17)23(19)26(28)24-20(25)14-8-16-22(24)30-18-11-5-2-6-12-18/h1-16H
InChI KeyCNRPDCKHCGUKDK-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
  • Diarylthioether
  • Aryl thioether
  • Thiophenol ether
  • Aryl ketone
  • Monocyclic benzene moiety
  • Vinylogous thioester
  • Ketone
  • Thioether
  • Sulfenyl compound
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Organic oxygen compound
  • 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
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 PropertiesNot Available
Spectra
SpectraNot Available
Toxicity Profile
Toxicity ValuesNot Available
Toxicity / Toxin ClassNot Available
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Health Effects
Health EffectRelationshipDirectionDescriptionReference
Exposure Sources
Source IDSourceSectorReference
CEDs000563Soap Detergents?Soap detergents are synthetic surfactants designed to enhance the cleaning efficacy of water by reducing surface tension, allowing for better interaction with dirt and grease.Household cleaning & consumer productsPubChem
CEDs000631Anthraquinone Dyes?Anthraquinone dyes are a class of synthetic organic compounds characterized by their vibrant colors and stability, making them widely used in various applications, particularly in coloring textiles and leather.Textiles, leather & furnishingsPubChem
CEDs000632Apparel?Apparel production often involves the use of various synthetic chemicals, including dyes, finishing agents, and preservatives.Textiles, leather & furnishingsPubChem
CEDs000633Azo Dyes?Azo dyes are synthetic organic compounds characterized by the presence of one or more azo groups (-N=N-), which are widely used for coloring textiles, leather, and furnishings.Textiles, leather & furnishingsPubChem
CEDs000638Decorating Textiles?Decorating textiles often involves the use of synthetic chemicals such as dyes, finishes, and coatings.Textiles, leather & furnishingsPubChem
CEDs000648Nitro Dyes?Nitro dyes are synthetic colorants that contain nitro groups (-NO2) in their chemical structure.Textiles, leather & furnishingsPubChem
CEDs000659Transfer Printing?Transfer printing is a process used to apply designs and patterns onto various substrates, commonly utilizing synthetic dyes and inks that can contain hazardous chemicals.Textiles, leather & furnishingsPubChem
CEDs000693Silica Glass?Silica glass, primarily composed of silicon dioxide (SiO2), is widely used in various applications, including windows, glass facades, and insulation materials.Building & ConstructionPubChem
CEDs000696Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.Industrial manufacturing & chemical processingPubChem
CEDs000739Inks?Inks are complex mixtures composed of pigments or dyes, solvents, resins, and additives used primarily for printing and writing applications.Paper, pulp & fiber productsPubChem
CEDs000740Paper?Paper production involves the processing of wood fibers and the use of various chemicals, which can lead to synthetic chemical contamination.Paper, pulp & fiber productsPubChem
CEDs000741Pigment Pastes?Pigment pastes are concentrated dispersions of pigments used to impart color and properties to materials.Paper, pulp & fiber productsPubChem
Pathways
0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Amine oxidase [flavin-containing] A structureClick to view 3D structureAmine oxidase [flavin-containing] AP21397HumansPredicted (SEA)
Prediction Confidence Score
0.324
Applicability Domain
0.345
Statistical Significance
0.0124
Supporting Reference Compounds
241
E-value
96.6109
Pyruvate kinase structureClick to view 3D structurePyruvate kinaseQ27686Leishmania mexicanaPredicted (SEA)
Prediction Confidence Score
0.304
Applicability Domain
0.304
Statistical Significance
2.00e-04
Supporting Reference Compounds
1
E-value
1.55698
Receptor-type tyrosine-protein phosphatase C structureClick to view 3D structureReceptor-type tyrosine-protein phosphatase CP08575HumansPredicted (SEA)
Prediction Confidence Score
0.303
Applicability Domain
0.345
Statistical Significance
7.40e-04
Supporting Reference Compounds
45
E-value
5.76084
Induced myeloid leukemia cell differentiation protein Mcl-1 structureClick to view 3D structureInduced myeloid leukemia cell differentiation protein Mcl-1Q07820HumansPredicted (SEA)
Prediction Confidence Score
0.301
Applicability Domain
0.351
Statistical Significance
0.0198
Supporting Reference Compounds
343
E-value
154.141
Protein S100-A4 structureClick to view 3D structureProtein S100-A4P26447HumansPredicted (SEA)
Prediction Confidence Score
0.298
Applicability Domain
0.345
Statistical Significance
3.20e-04
Supporting Reference Compounds
8
E-value
2.49118
Female germline-specific tumor suppressor gld-1 structureClick to view 3D structureFemale germline-specific tumor suppressor gld-1Q17339Caenorhabditis elegansPredicted (SEA)
Prediction Confidence Score
0.29
Applicability Domain
0.333
Statistical Significance
2.20e-04
Supporting Reference Compounds
17
E-value
1.71268
Liver carboxylesterase 1 structureClick to view 3D structureLiver carboxylesterase 1P23141HumansPredicted (SEA)
Prediction Confidence Score
0.287
Applicability Domain
0.345
Statistical Significance
0.0038
Supporting Reference Compounds
55
E-value
29.427
Apoptotic protease-activating factor 1 structureClick to view 3D structureApoptotic protease-activating factor 1O14727HumansPredicted (SEA)
Prediction Confidence Score
0.287
Applicability Domain
0.345
Statistical Significance
0.0031
Supporting Reference Compounds
112
E-value
23.8997
M-phase inducer phosphatase 2 structureClick to view 3D structureM-phase inducer phosphatase 2P30305HumansPredicted (SEA)
Prediction Confidence Score
0.285
Applicability Domain
0.293 Low confidence
Statistical Significance
0.0012
Supporting Reference Compounds
50
E-value
9.57545
Protein RecA structureClick to view 3D structureProtein RecAP9WHJ3Mycobacterium tuberculosisPredicted (SEA)
Prediction Confidence Score
0.285
Applicability Domain
0.345
Statistical Significance
0.0218
Supporting Reference Compounds
296
E-value
169.556
Indoleamine 2,3-dioxygenase 1 structureClick to view 3D structureIndoleamine 2,3-dioxygenase 1P14902HumansPredicted (SEA)
Prediction Confidence Score
0.284
Applicability Domain
0.313
Statistical Significance
0.0053
Supporting Reference Compounds
108
E-value
41.5715
Acetylcholinesterase structureClick to view 3D structureAcetylcholinesteraseP22303HumansPredicted (SEA)
Prediction Confidence Score
0.281
Applicability Domain
0.357
Statistical Significance
0.067
Supporting Reference Compounds
406
E-value
521.901
Thymidylate synthase structureClick to view 3D structureThymidylate synthaseP04818HumansPredicted (SEA)
Prediction Confidence Score
0.278
Applicability Domain
0.354
Statistical Significance
0.003
Supporting Reference Compounds
51
E-value
23.3548
Amine oxidase [flavin-containing] B structureClick to view 3D structureAmine oxidase [flavin-containing] BP27338HumansPredicted (SEA)
Prediction Confidence Score
0.277
Applicability Domain
0.293 Low confidence
Statistical Significance
0.0611
Supporting Reference Compounds
315
E-value
475.503
M-phase inducer phosphatase 1 structureClick to view 3D structureM-phase inducer phosphatase 1P30304HumansPredicted (SEA)
Prediction Confidence Score
0.276
Applicability Domain
0.293 Low confidence
Statistical Significance
8.50e-04
Supporting Reference Compounds
25
E-value
6.61718
Cholinesterase structureClick to view 3D structureCholinesteraseP06276HumansPredicted (SEA)
Prediction Confidence Score
0.276
Applicability Domain
0.345
Statistical Significance
0.0467
Supporting Reference Compounds
234
E-value
363.556
Cysteine protease ATG4B structureClick to view 3D structureCysteine protease ATG4BQ9Y4P1HumansPredicted (SEA)
Prediction Confidence Score
0.276
Applicability Domain
0.345
Statistical Significance
0.004
Supporting Reference Compounds
80
E-value
31.2175
Click to view 3D structureStreptokinase AP10520Streptococcus pyogenes serotype M1Predicted (SEA)
Prediction Confidence Score
0.272
Applicability Domain
0.345
Statistical Significance
0.0587
Supporting Reference Compounds
425
E-value
457.131
Tyrosyl-DNA phosphodiesterase 2 structureClick to view 3D structureTyrosyl-DNA phosphodiesterase 2O95551HumansPredicted (SEA)
Prediction Confidence Score
0.272
Applicability Domain
0.345
Statistical Significance
0.002
Supporting Reference Compounds
60
E-value
15.9591
Cytochrome P450 1B1 structureClick to view 3D structureCytochrome P450 1B1Q16678HumansPredicted (SEA)
Prediction Confidence Score
0.272
Applicability Domain
0.351
Statistical Significance
0.0151
Supporting Reference Compounds
88
E-value
117.319
Carbonic anhydrase 7 structureClick to view 3D structureCarbonic anhydrase 7P43166HumansPredicted (SEA)
Prediction Confidence Score
0.271
Applicability Domain
0.313
Statistical Significance
0.0432
Supporting Reference Compounds
242
E-value
336.464
Virion infectivity factor structureClick to view 3D structureVirion infectivity factorP12504Human immunodeficiency virus type 1 group M subtype B (isolate NY5)(HIV-1)Predicted (SEA)
Prediction Confidence Score
0.271
Applicability Domain
0.271 Low confidence
Statistical Significance
8.40e-04
Supporting Reference Compounds
1
E-value
6.53933
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)
Prediction Confidence Score
0.269
Applicability Domain
0.313
Statistical Significance
0.0982
Supporting Reference Compounds
472
E-value
764.869
Replicase polyprotein 1ab structureClick to view 3D structureReplicase polyprotein 1abP0DTD1SARS-CoV-2Predicted (SEA)
Prediction Confidence Score
0.269
Applicability Domain
0.293 Low confidence
Statistical Significance
0.0338
Supporting Reference Compounds
215
E-value
262.819
Carbonic anhydrase 4 structureClick to view 3D structureCarbonic anhydrase 4P22748HumansPredicted (SEA)
Prediction Confidence Score
0.266
Applicability Domain
0.313
Statistical Significance
0.0328
Supporting Reference Compounds
193
E-value
255.501
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 ID83650
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available