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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:05:09 UTC

Update Date

2023-02-21 17:28:19 UTC

HMDB ID

HMDB0040528

Secondary Accession Numbers

HMDB40528

Metabolite Identification

Common Name

1,4-Benzodioxin-2(3H)-one

Description

1,4-Benzodioxin-2(3H)-one belongs to the class of organic compounds known as benzo-1,4-dioxanes. These are heterocyclic compounds containing a benzene ring fused to a 1,4-dioxane ring. Based on a literature review very few articles have been published on 1,4-Benzodioxin-2(3H)-one.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₈H₆O₃

Average Molecular Weight

150.1314

Monoisotopic Molecular Weight

150.031694058

IUPAC Name

2,3-dihydro-1,4-benzodioxin-2-one

Traditional Name

3H-1,4-benzodioxin-2-one

CAS Registry Number

Not Available

SMILES

O=C1COC2=CC=CC=C2O1

InChI Identifier

InChI=1S/C8H6O3/c9-8-5-10-6-3-1-2-4-7(6)11-8/h1-4H,5H2

InChI Key

ULEKGOXADQVOIF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzo-1,4-dioxanes. These are heterocyclic compounds containing a benzene ring fused to a 1,4-dioxane ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzodioxanes

Sub Class

Benzo-1,4-dioxanes

Direct Parent

Benzo-1,4-dioxanes

Alternative Parents

Substituents

Benzo-1,4-dioxane
Alkyl aryl ether
Benzenoid
Para-dioxin
Carboxylic acid ester
Lactone
Carboxylic acid derivative
Ether
Oxacycle
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Carbonyl group
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0040528)
Cytoplasm (HMDB: HMDB0040528)

Source

Exogenous

Exogenous (HMDB: HMDB0040528)

Food

Food (HMDB: HMDB0040528)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0040528)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	55 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	14.1 g/L	ALOGPS
logP	1.12	ALOGPS
logP	1.12	ChemAxon
logS	-1	ALOGPS
pKa (Strongest Basic)	-5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	35.53 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	37.09 m³·mol⁻¹	ChemAxon
Polarizability	14.02 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	132.033	31661259
DarkChem	[M-H]-	127.948	31661259
DeepCCS	[M+H]+	129.535	30932474
DeepCCS	[M-H]-	126.356	30932474
DeepCCS	[M-2H]-	163.468	30932474
DeepCCS	[M+Na]+	138.398	30932474
AllCCS	[M+H]+	130.8	32859911
AllCCS	[M+H-H2O]+	126.1	32859911
AllCCS	[M+NH4]+	135.3	32859911
AllCCS	[M+Na]+	136.5	32859911
AllCCS	[M-H]-	128.2	32859911
AllCCS	[M+Na-2H]-	129.1	32859911
AllCCS	[M+HCOO]-	130.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1,4-Benzodioxin-2(3H)-one	O=C1COC2=CC=CC=C2O1	2293.7	Standard polar	33892256
1,4-Benzodioxin-2(3H)-one	O=C1COC2=CC=CC=C2O1	1277.2	Standard non polar	33892256
1,4-Benzodioxin-2(3H)-one	O=C1COC2=CC=CC=C2O1	1372.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1,4-Benzodioxin-2(3H)-one GC-MS (Non-derivatized) - 70eV, Positive	splash10-0uk9-2900000000-9b371985bb5d8f14cf07	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,4-Benzodioxin-2(3H)-one GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,4-Benzodioxin-2(3H)-one GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,4-Benzodioxin-2(3H)-one 10V, Positive-QTOF	splash10-0udi-0900000000-9269f74ec79dd21cc648	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,4-Benzodioxin-2(3H)-one 20V, Positive-QTOF	splash10-0uk9-1900000000-c3fd8ffb0a82540dc87d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,4-Benzodioxin-2(3H)-one 40V, Positive-QTOF	splash10-004i-9000000000-6f3a2809d98e7364e331	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,4-Benzodioxin-2(3H)-one 10V, Negative-QTOF	splash10-0002-0900000000-f09925e0c7263f3cce6d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,4-Benzodioxin-2(3H)-one 20V, Negative-QTOF	splash10-0002-2900000000-817efe4aa5d12d4ddfc1	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,4-Benzodioxin-2(3H)-one 40V, Negative-QTOF	splash10-0006-9000000000-95c99d47882073b7cce7	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,4-Benzodioxin-2(3H)-one 10V, Negative-QTOF	splash10-0002-0900000000-17a70aedff451f61a5cf	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,4-Benzodioxin-2(3H)-one 20V, Negative-QTOF	splash10-0002-1900000000-d039c55ffcd0cfd64d33	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,4-Benzodioxin-2(3H)-one 40V, Negative-QTOF	splash10-0005-9700000000-266aeab9f4b138d5fa22	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,4-Benzodioxin-2(3H)-one 10V, Positive-QTOF	splash10-0udi-0900000000-84f6558d054c9834c685	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,4-Benzodioxin-2(3H)-one 20V, Positive-QTOF	splash10-0udi-1900000000-892b16c351a56034cef0	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,4-Benzodioxin-2(3H)-one 40V, Positive-QTOF	splash10-0ufr-9100000000-86391ae30d44d8488964	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB020295

KNApSAcK ID

Not Available

Chemspider ID

3873404

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4685450

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for 1,4-Benzodioxin-2(3H)-one (HMDB0040528)

MOL for HMDB0040528 (1,4-Benzodioxin-2(3H)-one)

3D MOL for HMDB0040528 (1,4-Benzodioxin-2(3H)-one)

3D SDF for HMDB0040528 (1,4-Benzodioxin-2(3H)-one)

3D-SDF for HMDB0040528 (1,4-Benzodioxin-2(3H)-one)

PDB for HMDB0040528 (1,4-Benzodioxin-2(3H)-one)

3D PDB for HMDB0040528 (1,4-Benzodioxin-2(3H)-one)

SMILES for HMDB0040528 (1,4-Benzodioxin-2(3H)-one)

INCHI for HMDB0040528 (1,4-Benzodioxin-2(3H)-one)

Structure for HMDB0040528 (1,4-Benzodioxin-2(3H)-one)

3D Structure for HMDB0040528 (1,4-Benzodioxin-2(3H)-one)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra