| Common Name |
2,6-Dimethoxybenzoic acid
| Description |
2,6-Dimethoxybenzoic acid is a polyphenol compound found in foods of plant origin (PMID: 20428313 ).2,6-Dimethoxybenzoic acid belongs to the family of Salicylic Acid and Derivatives. These are compounds containing a 2-hydroxybenzoic acid moiety or a derivative thereof.
| Structure |
MOLSDFPDBSMILESInChI
Structure for HMDB29273 (2,6-Dimethoxybenzoic acid)
| Synonyms |
| Value |
Source |
26-Dimethoxybenzoic acidChEMBL
26-DimethoxybenzoateGenerator
2,6-DimethoxybenzoateGenerator
2,6-Dimethoxy-benzoic acidHMDB
| Chemical Formlia |
C9H10O4
| Average Molecliar Weight |
182.1733
| Monoisotopic Molecliar Weight |
182.057908808
| IUPAC Name |
2,6-dimethoxybenzoic acid
| Traditional Name |
2,6-dimethoxybenzoic acid
| CAS Registry Number |
Not Available
| SMILES |
COC1=CC=CC(OC)=C1C(O)=O
| InChI Identifier |
InChI=1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11)
| InChI Key |
MBIZFBDREVRUHY-UHFFFAOYSA-N
| Chemical Taxonomy |
| Description |
This compound belongs to the class of organic compounds known as o-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 2 of the benzene ring is replaced by a methoxy group.
| Kingdom |
Organic compounds
| Super Class |
Benzenoids
| Class |
Benzene and substituted derivatives
| Sub Class |
Benzoic acids and derivatives
| Direct Parent |
O-methoxybenzoic acids and derivatives
| Alternative Parents |
Dimethoxybenzenes
Benzoic acids
Benzoyl derivatives
Anisoles
Alkyl aryl ethers
Monocarboxylic acids and derivatives
Carboxylic acids
Hydrocarbon derivatives
Carbonyl compounds
| Substituents |
O-methoxybenzoic acid or derivatives
M-dimethoxybenzene
Dimethoxybenzene
Benzoic acid
Methoxybenzene
Phenol ether
Benzoyl
Anisole
Alkyl aryl ether
Monocarboxylic acid or derivatives
Ether
Carboxylic acid
Carboxylic acid derivative
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic homomonocyclic compound
| Molecliar Framework |
Aromatic homomonocyclic compounds
| External Descriptors |
Not Available
| Ontology |
| Status |
Detected and Quantified
| Origin |
Endogenous
Food
| Biofunction |
Not Available
| Application |
Nutrient
| Cellliar locations |
Cytoplasm
Extracellliar
| Physical Properties |
| State |
Not Available
| Experimental Properties |
| Property |
Value |
Reference |
Melting Point186 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogP0.66Not Available
| Predicted Properties |
| Property |
Value |
Source |
Water Solubility2.14 mg/mLALOGPS
logP1.65ALOGPS
logP1.32ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)3.39ChemAxon
pKa (Strongest Basic)-4.6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area55.76 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity46.24 m3·mol-1ChemAxon
Polarizability17.44 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rlie of FiveYesChemAxon
Ghose FilterYesChemAxon
Vebers RlieYesChemAxon
MDDR-like RlieYesChemAxon
| Spectra |
| Spectra |
| Spectrum Type |
Description |
Splash Key |
|
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, NegativeNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, NegativeNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, NegativeNot Available
| Biological Properties |
| Cellliar Locations |
Cytoplasm
Extracellliar
| Biofluid Locations |
Blood
Urine
| Tissue Location |
Not Available
| Pathways |
Not Available
| Normal Concentrations |
BloodDetected and Quantified0.136 +/- 0.022 uMAdlit (>18 years old)Male
Normal
19812218
details
BloodDetected and Quantified0.14 +/- 0.029 uMAdlit (>18 years old)Male
Normal
19812218
details
BloodDetected and Quantified0.136 +/- 0.027 uMAdlit (>18 years old)Male
Normal
19812218
details
BloodDetected and Quantified0.232 +/- 0.064 uMAdlit (>18 years old)Male
Normal
19812218
details
BloodDetected and Quantified0.117 +/- 0.021 uMAdlit (>18 years old)Male
Normal
19812218
details
BloodDetected and Quantified0.089 +/- 0.024 uMAdlit (>18 years old)Male
Normal
19812218
details
BloodDetected and Quantified0.115 +/- 0.025 uMAdlit (>18 years old)Male
Normal
19812218
details
BloodDetected and Quantified1.035 +/- 0.902 uMAdlit (>18 years old)Male
Normal
19812218
details
UrineDetected and Quantified0.376 +/- 0.055 umol/mmol creatinineAdlit (>18 years old)Male
Normal
19812218
details
|
| Abnormal Concentrations |
|
Not Available
| Associated Disorders and Diseases |
| Disease References |
None
| Associated OMIM IDs |
None
| External Links |
| DrugBank ID |
Not Available
| DrugBank Metabolite ID |
Not Available
| Phenol Explorer Compound ID |
441
| Phenol Explorer Metabolite ID |
Not Available
| FoodDB ID |
FDB000231
| KNApSAcK ID |
C00040794
| Chemspider ID |
14381
| KEGG Compound ID |
Not Available
| BioCyc ID |
Not Available
| BiGG ID |
Not Available
| Wikipedia Link |
Not Available
| NuGOwiki Link |
HMDB29273
| Metagene Link |
HMDB29273
| METLIN ID |
Not Available
| PubChem Compound |
15109
| PDB ID |
BO7
| ChEBI ID |
545935
Product: Abarelix
References |
| Synthesis Reference |
Not Available |
| Material Safety Data Sheet (MSDS) |
Not Available |
| General References |
- Neveu V, Perez-Jimenez J, Vos F, Crespy V, du Chaffaut L, Mennen L, Knox C, Eisner R, Cruz J, Wishart D, Scalbert A: Phenol-Explorer: an online comprehensive database on polyphenol contents in foods. Database (Oxford). 2010;2010:bap024. doi: 10.1093/database/bap024. Epub 2010 Jan 8. [PubMed:20428313 ]
|
PMID: 8095550
