ContaminantDB: 5,7-Dimethoxy-2H-chromen-2-one

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

Record Information

Version

1.0

Creation Date

2016-05-22 04:32:52 UTC

Update Date

2016-11-09 01:15:39 UTC

Accession Number

CHEM017691

Identification

Common Name

5,7-Dimethoxy-2H-chromen-2-one

Class

Small Molecule

Description

Citropten is found in citrus. Citropten is found in lime and bergamot oils.

Contaminant Sources

FooDB Chemicals
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
57-Dimethoxycoumarin	ChEMBL, HMDB
5, 7-Dimethoxycoumarin	HMDB
5,7-Dimethoxy-2-benzopyrone	HMDB
5,7-Dimethoxy-2H-1-benzo-pyran-2-one	HMDB
5,7-Dimethoxy-2H-1-benzopyran-2-one	HMDB
5,7-Dimethoxy-2H-chromen-2-one	HMDB
5,7-Dimethoxy-coumarin	HMDB
5,7-Dimethoxycoumarin	HMDB
5,7-Dimethyloxy-2H-1-benzopyran-2-one	HMDB
Citraptene	HMDB
Citroptene	HMDB
Limetin	HMDB
Limettin	HMDB, MeSH
Omphamurrayin	MeSH, HMDB
Citropten	MeSH

Chemical Formula

C₁₁H₁₀O₄

Average Molecular Mass

206.195 g/mol

Monoisotopic Mass

206.058 g/mol

CAS Registry Number

487-06-9

IUPAC Name

5,7-dimethoxy-2H-chromen-2-one

Traditional Name

limettin

SMILES

COC1=CC(OC)=C2C=CC(=O)OC2=C1

InChI Identifier

InChI=1S/C11H10O4/c1-13-7-5-9(14-2)8-3-4-11(12)15-10(8)6-7/h3-6H,1-2H3

InChI Key

NXJCRELRQHZBQA-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one).

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Not Available

Direct Parent

Coumarins and derivatives

Alternative Parents

Substituents

Coumarin
Benzopyran
1-benzopyran
Anisole
Alkyl aryl ether
Pyranone
Pyran
Benzenoid
Heteroaromatic compound
Lactone
Oxacycle
Ether
Organoheterocyclic compound
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

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	0.42 g/L	ALOGPS
logP	1.79	ALOGPS
logP	1.47	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	44.76 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	54.48 m³·mol⁻¹	ChemAxon
Polarizability	20.36 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	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	splash10-004i-1910000000-c835aeb89534cb54cc3e	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-qTof , Positive	splash10-01ot-0900000000-2dcf0452621780fddfa1	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-01ot-0900000000-2dcf0452621780fddfa1	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-01ow-6900000000-80039ad9cbf6fe601dc9	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-0a4i-0790000000-0809e8c80bf4720a79f1	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-0a4i-0090000000-edeb0682b6bd14a0cb38	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-06xx-1910000000-7a196af151e0b2edcb7b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-03kd-2900000000-342d0e90014fcf4fe22b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-0a4i-0090000000-8376dd6be91911fa85a2	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-0002-0900000000-9179167a94bd4e49b49f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0190000000-9d2c3a95cabf01743b14	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0940000000-e026fa3296c7bc198a37	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0190000000-1994a17fe4b5a2038f44	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-0490000000-86ce0884f21d1559ccc4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-06si-1900000000-1f5b2f110cebe709cef2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0090000000-99c859898d8c3407680e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-0190000000-b08bc5f7c3a63eada390	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0092-0900000000-6148648e8dd05417fcb9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0090000000-c860a23bde585864175d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0190000000-a2abe886f1f1a2fdac28	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0bw9-1900000000-2d825b207f5010070736	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0090000000-d59b09fd60f8eef41793	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0090000000-300b5239d4467b999037	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-06r2-2900000000-fd0319bb3609e0d6657d	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

HMDB0032952

FooDB ID

FDB010938

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Citropten

Chemspider ID

2673

ChEBI ID

Not Available

PubChem Compound ID

2775

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.

5,7-Dimethoxy-2H-chromen-2-one (CHEM017691)

Structure for CHEM017691: 5,7-Dimethoxy-2H-chromen-2-one