Xanthone (CED0003299)

Record Information

Version

1.0

Creation Date

2016-05-22 03:33:53 UTC

Update Date

2026-04-04 15:48:11 UTC

Accession Number

CHEM016486

Identification

Common Name

Xanthone

Class

Small Molecule

Description

Xanthone is an organic compound with the chemical formula C13H8O2 and an average molecular weight of 196.21 g/mol. Xanthone belongs to the 1-benzopyrans, a subclass of benzopyrans within the organic compounds. This compound is associated with 23 recorded sources. Within the category of electrical and electronic equipment, it is found in antennas, auxiliary devices, coils, communication cables or conductors, and conductors or conductive bodies characterised by the conductive materials, among 10 other sources. It is also identified in household cleaning and consumer products, specifically within bleaching agents, soap detergents, perfumes within detergents and soaps, and other smoking requisites. Additionally, xanthone is linked to food, food processing and cookware, including meat processing and food preservation. Other recorded sources include ladders in building and construction, as well as indoor air in the category of air, dust and atmospheric transport. The recorded route of exposure for this compound is inhalation.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
9-Oxoxanthene	ChEBI
9-Xanthenone	ChEBI
9-Xanthone	ChEBI
Benzophenone oxide	ChEBI
Dibenzo-gamma-pyrone	ChEBI
Diphenylene ketone oxide	ChEBI
Genicide	ChEBI
Xanthenone	ChEBI
Dibenzo-g-pyrone	Generator
Dibenzo-γ-pyrone	Generator
Xanthen-9-one	MeSH
9H-Xanthene, 9-oxo-	PhytoBank
Dibenzo[b,e]pyran-10-one	PhytoBank
Xanthone	PhytoBank

Chemical Formula

C₁₃H₈O₂

Average Molecular Mass

196.205 g/mol

Monoisotopic Mass

196.052 g/mol

CAS Registry Number

90-47-1

IUPAC Name

9H-xanthen-9-one

Traditional Name

xanthone

SMILES

O=C1C2=CC=CC=C2OC2=CC=CC=C12

InChI Identifier

InChI=1S/C13H8O2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H

InChI Key

JNELGWHKGNBSMD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as xanthones. These are polycyclic aromatic compounds containing a xanthene moiety conjugated to a ketone group at carbon 9. Xanthene is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

Xanthones

Alternative Parents

Substituents

Xanthone
Chromone
Pyranone
Benzenoid
Pyran
Heteroaromatic compound
Oxacycle
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

xanthones (CHEBI:37647 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.029 g/L	ALOGPS
logP	3.11	ALOGPS
logP	2.96	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	56.82 m³·mol⁻¹	ChemAxon
Polarizability	20.32 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-0002-0900000000-2a6ddada06a147a5f12a	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0002-0900000000-4a98c46dea14e335a923	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0002-0900000000-17970e924842b56f3c91	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0002-0900000000-0418cb3d4e5697ba3533	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-00ke-2900000000-13fe0121a7d4faaa3bff	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0002-0900000000-0d6bcb4c4f68b96ab570	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-0900000000-2c80969f29dc0fc06748	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-0900000000-3a23ab522d8e7a3bebc1	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-1900000000-ea748f7b9eb6ec4633cd	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-0900000000-db39604f09850bb0176f	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-0900000000-db39604f09850bb0176f	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-0900000000-459e9463bbeddf611f1d	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
1479.0	Log mg/kg	[830:2600]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
10	Insecticides	Agriculture & land management	Not Available
19	Indoor air	Air, dust & atmospheric transport	Not Available
233	Brushes	Personal care & cosmetics	Not Available
498	Ladders	Building & Construction	Not Available
506	Antennas	Electrical & Electronic Equipment	Not Available
507	Auxiliary Devices	Electrical & Electronic Equipment	Not Available
508	Coils	Electrical & Electronic Equipment	Not Available
510	Communication Cables Or Conductors	Electrical & Electronic Equipment	Not Available
511	Conductors Or Conductive Bodies Characterised By The Conductive Materials	Electrical & Electronic Equipment	Not Available
513	Cores Yokes Or Armatures	Electrical & Electronic Equipment	Not Available
514	Discharge Lamps	Electrical & Electronic Equipment	Not Available
516	Electric Hearing Aids	Electrical & Electronic Equipment	Not Available
519	Electrodes	Electrical & Electronic Equipment	Not Available
520	Emergency Protective Devices	Electrical & Electronic Equipment	Not Available
521	Fixed Capacitors And Their Manufacture	Electrical & Electronic Equipment	Not Available
523	Gas Filled Discharge Tubes With Solid Cathode	Electrical & Electronic Equipment	Not Available
524	Hybrid Capacitors	Electrical & Electronic Equipment	Not Available
527	Magnets	Electrical & Electronic Equipment	Not Available
529	Power Cables	Electrical & Electronic Equipment	Not Available
545	Food Preservation	Food, food processing & cookware	Not Available
552	Processing Meats	Food, food processing & cookware	Not Available
555	Bleaching Agents	Household cleaning & consumer products	Not Available
560	Other Smoking Requisites	Household cleaning & consumer products	Not Available
561	Perfumes Within Detergents And Soaps	Household cleaning & consumer products	Not Available
563	Soap Detergents	Household cleaning & consumer products	Not Available
580	Manufacture Preparation Of Tobacco Products	Industrial manufacturing & chemical processing	Not Available
592	Marine Propulsion Or Steering	Marine, shipping & aquaculture	Not Available
600	Herbicides And Algicides	Agriculture & land management	Not Available
603	Nematocides	Agriculture & land management	Not Available
605	Pest Repellants	Agriculture & land management	Not Available
606	Plant Growth Regulators	Agriculture & land management	Not Available
610	Aftersun Products	Personal care & cosmetics	Not Available
611	Anti Perspirants Or Body Deoderants	Personal care & cosmetics	Not Available
613	Depilatories	Personal care & cosmetics	Not Available
614	Essential Oils Or Perfumes	Personal care & cosmetics	Not Available
615	Eye Makeup Products	Personal care & cosmetics	Not Available
617	Lip Care Products	Personal care & cosmetics	Not Available
618	Lip Makeup Products	Personal care & cosmetics	Not Available
619	Manicure Pedicure	Personal care & cosmetics	Not Available
630	Toys	Recreation & sports surfaces	Not Available
632	Apparel	Textiles, leather & furnishings	Not Available
634	Buckles	Textiles, leather & furnishings	Not Available
642	Footwear	Textiles, leather & furnishings	Not Available
645	Inorganic Fibres	Textiles, leather & furnishings	Not Available
650	Purses Luggage Hand Bags	Textiles, leather & furnishings	Not Available
657	Surface Finishing Of Leather	Textiles, leather & furnishings	Not Available
658	Touch Fasteners	Textiles, leather & furnishings	Not Available
659	Transfer Printing	Textiles, leather & furnishings	Not Available
662	Yarns Or Threads	Textiles, leather & furnishings	Not Available

Pathways

0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Aromatase	P11511	Humans	Predicted (SEA)	43.8291
Click to view 3D structure	Adenosine receptor A2a	P30543	Rattus norvegicus	Predicted (SEA)	92.1735
Click to view 3D structure	Poly [ADP-ribose] polymerase tankyrase-1	O95271	Humans	Predicted (SEA)	6.38364
Click to view 3D structure	Amine oxidase [flavin-containing] A	P21397	Humans	Predicted (SEA)	11.2103
Click to view 3D structure	NAD(P)H dehydrogenase [quinone] 1	P05982	Rattus norvegicus	Predicted (SEA)	0.389246
Click to view 3D structure	Long-chain-fatty-acid--CoA ligase 6	Q9UKU0	Humans	Predicted (SEA)	0.467095
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	39.3917
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	38.3797
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	46.2424
Click to view 3D structure	NAD(P)H dehydrogenase [quinone] 1	P15559	Humans	Predicted (SEA)	0.311397
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	52.7818
Click to view 3D structure	Poly [ADP-ribose] polymerase tankyrase-2	Q9H2K2	Humans	Predicted (SEA)	12.6894
Click to view 3D structure	Adenosine receptor A1	P25099	Rattus norvegicus	Predicted (SEA)	62.98
Click to view 3D structure	Poly [ADP-ribose] polymerase 1	P09874	Humans	Predicted (SEA)	26.0016
Click to view 3D structure	Cytochrome P450 1B1	Q16678	Humans	Predicted (SEA)	19.6959
Click to view 3D structure	Vitamin K epoxide reductase complex subunit 1	Q6TEK4	Rattus norvegicus	Predicted (SEA)	1.08989
Click to view 3D structure	Gag-Pol polyprotein	Q7ZJM1	Human immunodeficiency virus 1	Predicted (SEA)	21.5642
Click to view 3D structure	Pyruvate kinase PKM	P14618	Humans	Predicted (SEA)	6.07224
Click to view 3D structure	Amine oxidase [flavin-containing] B	P27338	Humans	Predicted (SEA)	121.678
Click to view 3D structure	Phosphoglycerate mutase 1	P18669	Humans	Predicted (SEA)	0.233548
Click to view 3D structure	Vitamin K epoxide reductase complex subunit 1	Q9BQB6	Humans	Predicted (SEA)	1.16774
Click to view 3D structure	Broad substrate specificity ATP-binding cassette transporter ABCG2	Q9UNQ0	Humans	Predicted (SEA)	77.6157
Click to view 3D structure	Mitogen-activated protein kinase 1	P28482	Humans	Predicted (SEA)	336.62
Click to view 3D structure	DNA-dependent protein kinase catalytic subunit	P78527	Humans	Predicted (SEA)	60.7224
Click to view 3D structure	Androgen receptor	P10275	Humans	Predicted (SEA)	43.907