Physcion (CED0006689)

Record Information
Version1.0
Creation Date2016-05-26 01:28:31 UTC
Update Date2026-03-31 19:05:09 UTC
Accession NumberCHEM029865
Identification
Common NamePhyscion
ClassSmall Molecule
Description
Physcion is an organic compound with the chemical formula C16H12O5 and an average molecular weight of 284.26 g/mol. Physcion belongs to the anthraquinones, a subclass of anthracenes within the organic compounds. This substance has been identified in or released from 24 recorded sources across several sectors. Within the electrical and electronic equipment sector, it is found in batteries, capacitors, cell phones, printed circuit boards, wires and cables, and nine additional sources. In the food, food processing and cookware sector, it is associated with food packaging, food preservation, and the preparation of vinegar. Its presence is also noted in the textiles, leather and furnishings sector, specifically in synthetic textiles as well as carpets and rugs. Additionally, physcion is linked to medical devices in the healthcare, pharmaceuticals and veterinary products sector. In the energy, oil and gas sector, as well as the industrial manufacturing and chemical processing sector, it is found in lubricants. It has been recorded in two other sectors as well. Exposure to physcion may occur through oral, inhalation, and touch routes.
Contaminant Type
  • PFAS
  • Phytotoxin
Chemical Structure
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1,8-Dihydroxy-3-methoxy-6-methyl-9,10-anthracenedioneChEBI
1,8-Dihydroxy-3-methoxy-6-methylanthraquinoneChEBI
1,8-Dihydroxy-3-methyl-6-methoxyanthraquinoneChEBI
Emodin monomethyl etherChEBI
ParieninChEBI
ParietinChEBI
PhyscioneChEBI
RheochrysidinChEBI
Emodin 3-methyl etherMeSH
Chemical FormulaC16H12O5
Average Molecular Mass284.264 g/mol
Monoisotopic Mass284.068 g/mol
CAS Registry Number521-61-9
IUPAC Name1,8-dihydroxy-3-methoxy-6-methyl-9,10-dihydroanthracene-9,10-dione
Traditional Namephyscion
SMILESCOC1=CC2=C(C(O)=C1)C(=O)C1=C(C=C(C)C=C1O)C2=O
InChI IdentifierInChI=1S/C16H12O5/c1-7-3-9-13(11(17)4-7)16(20)14-10(15(9)19)5-8(21-2)6-12(14)18/h3-6,17-18H,1-2H3
InChI KeyFFWOKTFYGVYKIR-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
  • Anthraquinone
  • 9,10-anthraquinone
  • Aryl ketone
  • Anisole
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Vinylogous acid
  • Ketone
  • Ether
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External Descriptors
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 Solubility0.087 g/LALOGPS
logP2.95ALOGPS
logP3.97ChemAxon
logS-3.5ALOGPS
pKa (Strongest Acidic)7.89ChemAxon
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area83.83 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity76.62 m³·mol⁻¹ChemAxon
Polarizability28.69 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrumsplash10-0pw9-0590000000-c64a0f2564e9ff326b34Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000i-0090000000-0995ddc6dacdafad35c7Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000i-0190000000-737ec1890a5d2514f671Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-6980000000-1d616b8c67c352b44e1cNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-001i-0090000000-683aee905aa31a9e5ae7Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-001i-0090000000-731fad27681f96ba6d82Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0lxx-5890000000-5bc3d3a84be432b4f26aNot 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
2043.0Log mg/kg[1100:3600]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
7PesticidesAgriculture & land managementNot Available
10InsecticidesAgriculture & land managementNot Available
120Wires and cablesElectrical & Electronic EquipmentNot Available
121Printed circuit boardsElectrical & Electronic EquipmentNot Available
125BatteriesElectrical & Electronic EquipmentNot Available
130SemiconductorsElectrical & Electronic EquipmentNot Available
138LubricantsEnergy, oil & gasNot Available
147Food packagingFood, food processing & cookwareNot Available
174LubricantsIndustrial manufacturing & chemical processingNot Available
234Medical devicesHealthcare, pharmaceuticals & veterinary productsNot Available
451Carpets and RugsTextiles, leather & furnishingsNot Available
454Synthetic textilesTextiles, leather & furnishingsNot Available
490Personal care & cosmeticsNot Available
492Cell phonesElectrical & Electronic EquipmentNot Available
493CapacitorsElectrical & Electronic EquipmentNot Available
506AntennasElectrical & Electronic EquipmentNot Available
511Conductors Or Conductive Bodies Characterised By The Conductive MaterialsElectrical & Electronic EquipmentNot Available
519ElectrodesElectrical & Electronic EquipmentNot Available
521Fixed Capacitors And Their ManufactureElectrical & Electronic EquipmentNot Available
524Hybrid CapacitorsElectrical & Electronic EquipmentNot Available
530Radio Transmission SystemsElectrical & Electronic EquipmentNot Available
536Superconductive Or Hyperconductive Conductors Cables Or Transmission LinesElectrical & Electronic EquipmentNot Available
538Thin Magnetic FilmsElectrical & Electronic EquipmentNot Available
545Food PreservationFood, food processing & cookwareNot Available
548Preparation Of VinegarFood, food processing & cookwareNot Available
563Soap DetergentsHousehold cleaning & consumer productsNot Available
580Manufacture Preparation Of Tobacco ProductsIndustrial manufacturing & chemical processingNot Available
600Herbicides And AlgicidesAgriculture & land managementNot Available
603NematocidesAgriculture & land managementNot Available
606Plant Growth RegulatorsAgriculture & land managementNot Available
610Aftersun ProductsPersonal care & cosmeticsNot Available
614Essential Oils Or PerfumesPersonal care & cosmeticsNot Available
615Eye Makeup ProductsPersonal care & cosmeticsNot Available
618Lip Makeup ProductsPersonal care & cosmeticsNot Available
632ApparelTextiles, leather & furnishingsNot Available
662Yarns Or ThreadsTextiles, leather & furnishingsNot Available
Pathways
0 pathways

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)32.6188
Protein deacetylase HDAC6 structureClick to view 3D structureProtein deacetylase HDAC6Q9UBN7HumansPredicted (SEA)94.2754
Cytochrome P450 1A2 structureClick to view 3D structureCytochrome P450 1A2P05177HumansPredicted (SEA)143.943
Amine oxidase [flavin-containing] B structureClick to view 3D structureAmine oxidase [flavin-containing] BP27338HumansPredicted (SEA)89.0595
Neutrophil elastase structureClick to view 3D structureNeutrophil elastaseP08246HumansPredicted (SEA)21.4864
Estrogen receptor structureClick to view 3D structureEstrogen receptorP03372HumansPredicted (SEA)48.2665
Alpha-ketoglutarate-dependent dioxygenase FTO structureClick to view 3D structureAlpha-ketoglutarate-dependent dioxygenase FTOQ9C0B1HumansPredicted (SEA)7.00643
Serine/threonine-protein kinase pim-1 structureClick to view 3D structureSerine/threonine-protein kinase pim-1P11309HumansPredicted (SEA)441.872
Estrogen receptor beta structureClick to view 3D structureEstrogen receptor betaQ92731HumansPredicted (SEA)46.7874
Tyrosine-protein kinase Lck structureClick to view 3D structureTyrosine-protein kinase LckP06239HumansPredicted (SEA)610.883
Receptor-type tyrosine-protein kinase FLT3 structureClick to view 3D structureReceptor-type tyrosine-protein kinase FLT3P36888HumansPredicted (SEA)633.381
Casein kinase II subunit alpha structureClick to view 3D structureCasein kinase II subunit alphaP68400HumansPredicted (SEA)304.39
Vascular endothelial growth factor receptor 2 structureClick to view 3D structureVascular endothelial growth factor receptor 2P35968HumansPredicted (SEA)735.987
Vascular endothelial growth factor receptor 3 structureClick to view 3D structureVascular endothelial growth factor receptor 3P35916HumansPredicted (SEA)368.305
Platelet-derived growth factor receptor alpha structureClick to view 3D structurePlatelet-derived growth factor receptor alphaP16234HumansPredicted (SEA)350.711
Mast/stem cell growth factor receptor Kit structureClick to view 3D structureMast/stem cell growth factor receptor KitP10721HumansPredicted (SEA)572.97
Mitogen-activated protein kinase 1 structureClick to view 3D structureMitogen-activated protein kinase 1P28482HumansPredicted (SEA)470.287
Cytochrome P450 1A1 structureClick to view 3D structureCytochrome P450 1A1P04798HumansPredicted (SEA)36.9005
Click to view 3D structureDNA topoisomerase 2P15348Drosophila melanogasterPredicted (SEA)0.0778492
MAP kinase-interacting serine/threonine-protein kinase 2 structureClick to view 3D structureMAP kinase-interacting serine/threonine-protein kinase 2Q9HBH9HumansPredicted (SEA)471.455
ALK tyrosine kinase receptor structureClick to view 3D structureALK tyrosine kinase receptorQ9UM73HumansPredicted (SEA)608.314
Proto-oncogene tyrosine-protein kinase receptor Ret structureClick to view 3D structureProto-oncogene tyrosine-protein kinase receptor RetP07949HumansPredicted (SEA)684.45
P2Y purinoceptor 12 structureClick to view 3D structureP2Y purinoceptor 12Q9H244HumansPredicted (SEA)1.16774
Cytochrome P450 1B1 structureClick to view 3D structureCytochrome P450 1B1Q16678HumansPredicted (SEA)14.2464
Aldo-keto reductase family 1 member B1 structureClick to view 3D structureAldo-keto reductase family 1 member B1P15121HumansPredicted (SEA)12.6894
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDHMDB0180733
FooDB IDFDB014824
Phenol Explorer IDNot Available
KNApSAcK IDC00019420
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkParietin
Chemspider IDNot Available
ChEBI ID38167
PubChem Compound ID10639
Kegg Compound IDC17045
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
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11. https://www.ncbi.nlm.nih.gov/pubmed/?term=19402184
12. https://www.ncbi.nlm.nih.gov/pubmed/?term=19463000
13. https://www.ncbi.nlm.nih.gov/pubmed/?term=19505563
14. https://www.ncbi.nlm.nih.gov/pubmed/?term=20024894
15. https://www.ncbi.nlm.nih.gov/pubmed/?term=20205209
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19. https://www.ncbi.nlm.nih.gov/pubmed/?term=21117944
20. https://www.ncbi.nlm.nih.gov/pubmed/?term=21253951
21. https://www.ncbi.nlm.nih.gov/pubmed/?term=21273951
22. https://www.ncbi.nlm.nih.gov/pubmed/?term=21725807
23. https://www.ncbi.nlm.nih.gov/pubmed/?term=21765390
24. https://www.ncbi.nlm.nih.gov/pubmed/?term=21840387
25. https://www.ncbi.nlm.nih.gov/pubmed/?term=22850859
26. https://www.ncbi.nlm.nih.gov/pubmed/?term=23993502
27. https://www.ncbi.nlm.nih.gov/pubmed/?term=24071573
28. https://www.ncbi.nlm.nih.gov/pubmed/?term=25574462
29. https://www.ncbi.nlm.nih.gov/pubmed/?term=25860944
30. https://www.ncbi.nlm.nih.gov/pubmed/?term=26144377
31. https://www.ncbi.nlm.nih.gov/pubmed/?term=26707141
32. https://www.ncbi.nlm.nih.gov/pubmed/?term=26836455
33. https://www.ncbi.nlm.nih.gov/pubmed/?term=27231648
34. https://www.ncbi.nlm.nih.gov/pubmed/?term=27352350
35. https://www.ncbi.nlm.nih.gov/pubmed/?term=27490539
36. https://www.ncbi.nlm.nih.gov/pubmed/?term=27548142
37. https://www.ncbi.nlm.nih.gov/pubmed/?term=27657824
38. https://www.ncbi.nlm.nih.gov/pubmed/?term=27694907
39. https://www.ncbi.nlm.nih.gov/pubmed/?term=27904770