ContaminantDB: (R)-2-Hydroxy-4,7-dimethoxy-2H-1,4-benzoxazin-3(4H)-one

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

Record Information

Version

1.0

Creation Date

2016-05-26 02:10:45 UTC

Update Date

2016-11-09 01:19:08 UTC

Accession Number

CHEM030803

Identification

Common Name

(R)-2-Hydroxy-4,7-dimethoxy-2H-1,4-benzoxazin-3(4H)-one

Class

Small Molecule

Description

2-Hydroxy-4,7-dimethoxy-2H-1,4-benzoxazin-3(4H)-one is found in cereals and cereal products. 2-Hydroxy-4,7-dimethoxy-2H-1,4-benzoxazin-3(4H)-one is isolated from sweet corn (Zea mays).

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
2-Hydroxy-4,7-dimethoxy-2H-1,4-benzoxazin-3(4H)-one, 9ci	HMDB
HDMBOA	HMDB

Chemical Formula

C₁₀H₁₁NO₅

Average Molecular Mass

225.198 g/mol

Monoisotopic Mass

225.064 g/mol

CAS Registry Number

149182-67-2

IUPAC Name

2-hydroxy-4,7-dimethoxy-3,4-dihydro-2H-1,4-benzoxazin-3-one

Traditional Name

2-hydroxy-4,7-dimethoxy-2H-1,4-benzoxazin-3-one

SMILES

CON1C(=O)C(O)OC2=C1C=CC(OC)=C2

InChI Identifier

InChI=1S/C10H11NO5/c1-14-6-3-4-7-8(5-6)16-10(13)9(12)11(7)15-2/h3-5,10,13H,1-2H3

InChI Key

XCSFLMDXLJMLBA-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as benzoxazinones. These are organic compounds containing a benzene fused to an oxazine ring (a six-member aliphatic ring with four carbon atoms, one oxygen atom, and one nitrogen atom) bearing a ketone group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzoxazines

Sub Class

Benzoxazinones

Direct Parent

Benzoxazinones

Alternative Parents

Substituents

Benzoxazinone
Benzomorpholine
Anisole
Alkyl aryl ether
Benzenoid
Oxazinane
Hemiacetal
Carboxylic acid derivative
Oxacycle
Azacycle
Ether
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organopnictogen compound
Organic oxygen compound
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	16.1 g/L	ALOGPS
logP	0.35	ALOGPS
logP	0.32	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	10	ChemAxon
pKa (Strongest Basic)	-4.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	68.23 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	52.95 m³·mol⁻¹	ChemAxon
Polarizability	21.28 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	splash10-0fxt-0910000000-3b684f1097055e36929c	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-00y0-9870000000-46a4ee6c5c4a3cd90108	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 6V, Positive	splash10-014r-0900000000-1a5b95d5f6ba9d43ecdf	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 6V, Positive	splash10-014r-0900000000-4b77ce7ea892877898ef	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 6V, Positive	splash10-014r-0900000000-df930a35d43ef38b4e42	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 6V, Positive	splash10-014r-0900000000-aae1b15f84338c1d6d21	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0090000000-22312778df05ce405ea3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0790000000-009327c20cddf4d18601	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03ed-3910000000-fb401d4c35b5d2fc937a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0390000000-1ae96e7c399f169bce41	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-006x-0930000000-c27c617be8ddd8aaa295	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9200000000-81f2d43188e7fb92db85	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-01b9-0940000000-3303529e58a29daedce0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01tc-0910000000-7c913809026c4434e12a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00bi-2910000000-dd4977cb339125623063	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0190000000-e60730efd44ac81e69e0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004u-0950000000-d65ced7f615bcefebf2b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-007k-2900000000-c4736f93c4b5aebd75c3	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	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

HMDB0037264

FooDB ID

FDB016281

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

Not Available

Chemspider ID

9239260

ChEBI ID

166523

PubChem Compound ID

11064107

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.

(R)-2-Hydroxy-4,7-dimethoxy-2H-1,4-benzoxazin-3(4H)-one (CHEM030803)

Structure for CHEM030803: (R)-2-Hydroxy-4,7-dimethoxy-2H-1,4-benzoxazin-3(4H)-one