ContaminantDB: Xanthone

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-22 03:33:53 UTC

Update Date

2016-11-09 01:15:24 UTC

Accession Number

CHEM016486

Identification

Common Name

Xanthone

Class

Small Molecule

Description

The parent compound of the xanthone class consisting of xanthene bearing a single oxo substituent at position 9.

Contaminant Sources

ToxCast & Tox21 Chemicals

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

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

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	1	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	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-0900000000-2a6ddada06a147a5f12a	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-0002-0900000000-4a98c46dea14e335a923	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-0002-0900000000-17970e924842b56f3c91	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-0002-0900000000-0418cb3d4e5697ba3533	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-00ke-2900000000-13fe0121a7d4faaa3bff	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-0002-0900000000-0d6bcb4c4f68b96ab570	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0900000000-2c80969f29dc0fc06748	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0900000000-3a23ab522d8e7a3bebc1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-1900000000-ea748f7b9eb6ec4633cd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0900000000-db39604f09850bb0176f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-0900000000-db39604f09850bb0176f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-0900000000-459e9463bbeddf611f1d	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0259922

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

C00040678

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Xanthone

Chemspider ID

6753

ChEBI ID

37647

PubChem Compound ID

Not Available

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Xanthone (CHEM016486)

Structure for CHEM016486: Xanthone