Benzoic acid, 2,4-dihydroxy-3,6-dimethyl-, methyl ester (CED0182526)

Record Information
Version1.0
Creation Date2016-05-19 03:55:50 UTC
Update Date2026-08-17 23:54:36 UTC
SynCED IDCED0182526
Secondary Accession Numbers
  • CHEM012442
Identification
Common NameBenzoic acid, 2,4-dihydroxy-3,6-dimethyl-, methyl ester
ClassSmall Molecule
Description
Benzoic acid, 2,4-dihydroxy-3,6-dimethyl-, methyl ester is an organic compound with the formula C10H12O4 and an average molecular weight of 196.20 g/mol. Benzoic acid, 2,4-dihydroxy-3,6-dimethyl-, methyl ester belongs to the benzoic acids and derivatives, a subclass of benzene and substituted derivatives within the organic compounds. Industrially, this compound is used as a fragrance, as well as a flavouring and nutrient. It has been recorded in two sources: indoor air, specifically within air, dust and atmospheric transport, and discharge lamps used in electrical and electronic equipment. The recorded route of exposure for this substance is inhalation.
Contaminant TypeNot Available
Chemical Structure
Synonyms
ValueSource
Methyl 2,4-dihydroxy-3,6-dimethylbenzoic acidGenerator
Atraric acidMeSH
Methyl Beta-orcinolcarboxylateChEMBL
Methyl-Beta-orcinol carboxylateChEMBL
Methyl b-orcinolcarboxylateGenerator
Methyl b-orcinolcarboxylic acidGenerator
Methyl beta-orcinolcarboxylic acidGenerator
Methyl β-orcinolcarboxylateGenerator
Methyl β-orcinolcarboxylic acidGenerator
ATRARateGenerator
Methyl-b-orcinol carboxylateGenerator
Methyl-b-orcinol carboxylic acidGenerator
Methyl-beta-orcinol carboxylic acidGenerator
Methyl-β-orcinol carboxylateGenerator
Methyl-β-orcinol carboxylic acidGenerator
Chemical FormulaC10H12O4
Average Molecular Mass196.202 g/mol
Monoisotopic Mass196.074 g/mol
CAS Registry Number4707-47-5
IUPAC Namemethyl 2,4-dihydroxy-3,6-dimethylbenzoate
Traditional Namemethyl 2,4-dihydroxy-3,6-dimethylbenzoate
SMILESCOC(=O)C1=C(C)C=C(O)C(C)=C1O
InChI IdentifierInChI=1S/C10H12O4/c1-5-4-7(11)6(2)9(12)8(5)10(13)14-3/h4,11-12H,1-3H3
InChI KeyUUQHKWMIDYRWHH-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as p-hydroxybenzoic acid alkyl esters. These are aromatic compounds containing a benzoic acid, which is esterified with an alkyl group and para-substituted with a hydroxyl group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct Parentp-Hydroxybenzoic acid alkyl esters
Alternative Parents
Substituents
  • P-hydroxybenzoic acid alkyl ester
  • O-hydroxybenzoic acid ester
  • Dihydroxybenzoic acid
  • Salicylic acid or derivatives
  • P-xylenol
  • Xylenol
  • Benzoyl
  • P-xylene
  • Xylene
  • M-cresol
  • O-cresol
  • Resorcinol
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Vinylogous acid
  • Methyl ester
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
ApplicationsNot Available
Biological Roles
Chemical RolesNot Available
Organoleptic EffectsNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility2.54 g/LALOGPS
logP1.67ALOGPS
logP3.05ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)9.11ChemAxon
pKa (Strongest Basic)-4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.76 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity52.13 m³·mol⁻¹ChemAxon
Polarizability19.99 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0002-0900000000-17176d8084883ee76b4bNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00kb-0900000000-593c9167a8c96300d46eNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00kp-9700000000-ed51102c282effdff615Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0002-0900000000-2e517de638a6d05823daNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0002-0900000000-ce8a2f43ddb8bc048a6bNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-052r-7900000000-cf0624a988fc24114951Not AvailableView Spectrum
Toxicity Profile
Toxicity Values
Toxicity ValueOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalToxicity RatingReference
2009.0 Log mg/kg [1100:3600]RatLD50oralpredictedNot AvailableNot Available
Toxicity / Toxin ClassNot Available
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Health Effects
Health EffectRelationshipDirectionDescriptionReference
Exposure Sources
Source IDSourceSectorReference
CEDs000010Insecticides?Insecticides are synthetic chemicals designed to control or eliminate insect pests that threaten crops and other agricultural products.Agriculture & land managementPubChem
CEDs000019Indoor air?Indoor air can be a significant reservoir for synthetic chemical contaminants, which often originate from various sources within enclosed environments.Air, dust & atmospheric transportNot Available
CEDs000490Personal care & cosmeticsNot Available
CEDs000514Discharge Lamps?Discharge lamps, including fluorescent and high-intensity discharge (HID) lamps, are commonly used for lighting applications due to their energy efficiency and brightness.Electrical & Electronic EquipmentPubChem
CEDs000545Food Preservation?Food preservation often involves the use of synthetic chemicals, such as preservatives, flavor enhancers, and color additives, to extend shelf life and enhance the sensory qualities of food products.Food, food processing & cookwarePubChem
CEDs000555Bleaching Agents?Bleaching agents are chemical substances used to whiten or lighten materials, often employed in various cleaning products for their stain removal and disinfecting properties.Household cleaning & consumer productsPubChem
CEDs000561Perfumes Within Detergents And Soaps?Perfumes within detergents and soaps are synthetic fragrance compounds added to enhance the sensory experience of cleaning products.Household cleaning & consumer productsPubChem
CEDs000563Soap Detergents?Soap detergents are synthetic surfactants designed to enhance the cleaning efficacy of water by reducing surface tension, allowing for better interaction with dirt and grease.Household cleaning & consumer productsPubChem
CEDs000569Tobacco Smoke Filters?Tobacco smoke filters are designed to reduce the inhalation of harmful substances in cigarette smoke, including tar and other particulate matter.Household cleaning & consumer productsPubChem
CEDs000580Manufacture Preparation Of Tobacco Products?The manufacture and preparation of tobacco products involve various processes that can result in the introduction of synthetic chemicals into the environment.Industrial manufacturing & chemical processingPubChem
CEDs000596Acaricides?Acaricides are synthetic chemicals specifically designed to target and control mite populations that can damage crops and plants.Agriculture & land managementPubChem
CEDs000600Herbicides And Algicides?Herbicides and algicides are synthetic chemicals primarily used to control unwanted plants and algae in various environments.Agriculture & land managementPubChem
CEDs000602Molluscicides?Molluscicides are synthetic chemicals specifically designed to control and eliminate mollusks, such as snails and slugs, which can be detrimental to crops and agricultural productivity.Agriculture & land managementPubChem
CEDs000603Nematocides?Nematocides are synthetic chemicals specifically designed to control nematodes, which are microscopic roundworms that can cause significant damage to crops and plants.Agriculture & land managementPubChem
CEDs000604Pest Attractants?Pest attractants are synthetic chemicals designed to lure specific pests for monitoring or control purposes.Agriculture & land managementPubChem
CEDs000605Pest Repellants?Pest repellents, often formulated from synthetic chemicals, are widely used to protect crops from insect infestations and other pests.Agriculture & land managementPubChem
CEDs000606Plant Growth Regulators?Plant Growth Regulators (PGRs) are synthetic chemicals designed to influence the growth and development of plants.Agriculture & land managementPubChem
CEDs000607Rodenticides(1)?Rodenticides are synthetic chemicals specifically formulated to control rodent populations, serving as a crucial tool in managing pests that can damage crops and spread diseases.Agriculture & land managementPubChem
CEDs000608Rodenticides?Rodenticides are chemical substances specifically designed to control rodent populations by causing death through various mechanisms, including anticoagulation or neurotoxicity.Agriculture & land managementPubChem
CEDs000609Aftershave?Aftershave is a grooming product typically used to soothe and protect the skin following shaving.Personal care & cosmeticsPubChem
CEDs000610Aftersun Products?Aftersun products are designed to soothe and hydrate the skin after sun exposure, often containing various synthetic chemicals such as emollients, preservatives, and fragrances.Personal care & cosmeticsPubChem
CEDs000611Anti Perspirants Or Body Deoderants?Antiperspirants and body deodorants commonly contain synthetic chemicals such as aluminum compounds, parabens, and synthetic fragrances.Personal care & cosmeticsPubChem
CEDs000612Body Washing Or Cleaning Implements?Body washing or cleaning implements, such as synthetic sponges, loofahs, and washcloths, can be sources of synthetic chemical contamination due to the materials used in their production.Personal care & cosmeticsPubChem
CEDs000613Depilatories?Depilatories are products designed to remove unwanted hair through the application of synthetic chemicals that break down the protein structure of hair, facilitating its removal.Personal care & cosmeticsPubChem
CEDs000614Essential Oils Or Perfumes?Essential oils and perfumes are complex mixtures of volatile compounds derived from natural or synthetic sources, commonly used for their aromatic properties.Personal care & cosmeticsPubChem
CEDs000615Eye Makeup Products?Eye makeup products, including mascaras, eyeliners, and eyeshadows, often contain a variety of synthetic chemicals such as pigments, preservatives, and film-forming agents.Personal care & cosmeticsPubChem
CEDs000617Lip Care Products?Lip care products, including lipsticks, balms, and glosses, often contain a variety of synthetic chemicals such as parabens, phthalates, and synthetic fragrances.Personal care & cosmeticsPubChem
CEDs000618Lip Makeup Products?Lip makeup products, such as lipsticks, lip glosses, and lip liners, often contain a variety of synthetic chemicals, including pigments, preservatives, and emollients.Personal care & cosmeticsPubChem
CEDs000686Clay Wares?Clay wares are ceramic products made from natural clay, often utilized in various construction applications such as tiles, bricks, and sanitary ware.Building & ConstructionPubChem
CEDs000696Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.Industrial manufacturing & chemical processingPubChem
CEDs000740Paper?Paper production involves the processing of wood fibers and the use of various chemicals, which can lead to synthetic chemical contamination.Paper, pulp & fiber productsPubChem
CEDs000741Pigment Pastes?Pigment pastes are concentrated dispersions of pigments used to impart color and properties to materials.Paper, pulp & fiber productsPubChem
CEDs000742Leather Tanning?Leather tanning is a process that transforms raw animal hides into durable leather through the application of various chemicals, including chromium salts, aldehydes, and vegetable tannins.Textiles, leather & furnishingsPubChem
CEDs000744Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.Wastewater, sanitation & biosolidsPubChem
Pathways
0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)
Prediction Confidence Score
0.31
Applicability Domain
0.4
Statistical Significance
0.0368
Supporting Reference Compounds
472
E-value
286.719
Carbonic anhydrase 7 structureClick to view 3D structureCarbonic anhydrase 7P43166HumansPredicted (SEA)
Prediction Confidence Score
0.31
Applicability Domain
0.4
Statistical Significance
0.0168
Supporting Reference Compounds
242
E-value
130.865
Carbonic anhydrase 12 structureClick to view 3D structureCarbonic anhydrase 12O43570HumansPredicted (SEA)
Prediction Confidence Score
0.31
Applicability Domain
0.4
Statistical Significance
0.0254
Supporting Reference Compounds
332
E-value
197.581
Carbonic anhydrase 9 structureClick to view 3D structureCarbonic anhydrase 9Q16790HumansPredicted (SEA)
Prediction Confidence Score
0.306
Applicability Domain
0.4
Statistical Significance
0.0309
Supporting Reference Compounds
372
E-value
240.243
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)
Prediction Confidence Score
0.306
Applicability Domain
0.4
Statistical Significance
0.0336
Supporting Reference Compounds
407
E-value
261.651
Lactoylglutathione lyase structureClick to view 3D structureLactoylglutathione lyaseQ9CPU0Mus musculusPredicted (SEA)
Prediction Confidence Score
0.304
Applicability Domain
0.488
Statistical Significance
5.00e-05
Supporting Reference Compounds
3
E-value
0.389246
Carbonic anhydrase 14 structureClick to view 3D structureCarbonic anhydrase 14Q9ULX7HumansPredicted (SEA)
Prediction Confidence Score
0.298
Applicability Domain
0.4
Statistical Significance
0.0163
Supporting Reference Compounds
172
E-value
127.206
Polyunsaturated fatty acid 5-lipoxygenase structureClick to view 3D structurePolyunsaturated fatty acid 5-lipoxygenaseP09917HumansPredicted (SEA)
Prediction Confidence Score
0.278
Applicability Domain
0.295 Low confidence
Statistical Significance
0.0228
Supporting Reference Compounds
182
E-value
177.496
Lactoylglutathione lyase structureClick to view 3D structureLactoylglutathione lyaseQ04760HumansPredicted (SEA)
Prediction Confidence Score
0.275
Applicability Domain
0.488
Statistical Significance
0.0014
Supporting Reference Compounds
17
E-value
10.6653
Carbonic anhydrase 6 structureClick to view 3D structureCarbonic anhydrase 6P23280HumansPredicted (SEA)
Prediction Confidence Score
0.274
Applicability Domain
0.297 Low confidence
Statistical Significance
0.0216
Supporting Reference Compounds
151
E-value
167.999
Induced myeloid leukemia cell differentiation protein Mcl-1 structureClick to view 3D structureInduced myeloid leukemia cell differentiation protein Mcl-1Q07820HumansPredicted (SEA)
Prediction Confidence Score
0.272
Applicability Domain
0.314
Statistical Significance
0.047
Supporting Reference Compounds
343
E-value
366.047
Glutathione reductase structureClick to view 3D structureGlutathione reductaseP41921Saccharomyces cerevisiae S288cPredicted (SEA)
Prediction Confidence Score
0.271
Applicability Domain
0.297 Low confidence
Statistical Significance
5.00e-05
Supporting Reference Compounds
2
E-value
0.389246
Alpha-synuclein structureClick to view 3D structureAlpha-synucleinP37840HumansPredicted (SEA)
Prediction Confidence Score
0.269
Applicability Domain
0.297 Low confidence
Statistical Significance
0.0028
Supporting Reference Compounds
38
E-value
21.6421
Nuclear factor erythroid 2-related factor 2 structureClick to view 3D structureNuclear factor erythroid 2-related factor 2Q16236HumansPredicted (SEA)
Prediction Confidence Score
0.269
Applicability Domain
0.295 Low confidence
Statistical Significance
0.0042
Supporting Reference Compounds
19
E-value
32.6967
Click to view 3D structureCarbonic anhydrase 5A, mitochondrialP35218HumansPredicted (SEA)
Prediction Confidence Score
0.266
Applicability Domain
0.297 Low confidence
Statistical Significance
0.0382
Supporting Reference Compounds
165
E-value
297.618
Click to view 3D structureSerpin H1P50454HumansPredicted (SEA)
Prediction Confidence Score
0.265
Applicability Domain
0.265 Low confidence
Statistical Significance
1.60e-04
Supporting Reference Compounds
1
E-value
1.24559
Carbonic anhydrase 4 structureClick to view 3D structureCarbonic anhydrase 4P22748HumansPredicted (SEA)
Prediction Confidence Score
0.264
Applicability Domain
0.295 Low confidence
Statistical Significance
0.0344
Supporting Reference Compounds
193
E-value
268.113
Click to view 3D structureCarbonic anhydrase 5B, mitochondrialQ9Y2D0HumansPredicted (SEA)
Prediction Confidence Score
0.264
Applicability Domain
0.295 Low confidence
Statistical Significance
0.0295
Supporting Reference Compounds
157
E-value
229.733
Click to view 3D structureGag-Pol polyproteinQ7ZJM1Human immunodeficiency virus 1Predicted (SEA)
Prediction Confidence Score
0.261
Applicability Domain
0.297 Low confidence
Statistical Significance
0.0132
Supporting Reference Compounds
96
E-value
102.761
Amine oxidase [flavin-containing] B structureClick to view 3D structureAmine oxidase [flavin-containing] BP27338HumansPredicted (SEA)
Prediction Confidence Score
0.26
Applicability Domain
0.295 Low confidence
Statistical Significance
0.101
Supporting Reference Compounds
315
E-value
786.666
Replicase polyprotein 1ab structureClick to view 3D structureReplicase polyprotein 1abP0DTD1SARS-CoV-2Predicted (SEA)
Prediction Confidence Score
0.26
Applicability Domain
0.4
Statistical Significance
0.0446
Supporting Reference Compounds
215
E-value
347.597
Beta-secretase 1 structureClick to view 3D structureBeta-secretase 1P56817HumansPredicted (SEA)
Prediction Confidence Score
0.253
Applicability Domain
0.295 Low confidence
Statistical Significance
0.0567
Supporting Reference Compounds
163
E-value
441.639
Amyloid-beta precursor protein structureClick to view 3D structureAmyloid-beta precursor proteinP05067HumansPredicted (SEA)
Prediction Confidence Score
0.251
Applicability Domain
0.295 Low confidence
Statistical Significance
0.04
Supporting Reference Compounds
109
E-value
311.708
Prostaglandin G/H synthase 1 structureClick to view 3D structureProstaglandin G/H synthase 1P23219HumansPredicted (SEA)
Prediction Confidence Score
0.251
Applicability Domain
0.295 Low confidence
Statistical Significance
0.0528
Supporting Reference Compounds
136
E-value
411.277
Carbonic anhydrase 13 structureClick to view 3D structureCarbonic anhydrase 13Q8N1Q1HumansPredicted (SEA)
Prediction Confidence Score
0.25
Applicability Domain
0.295 Low confidence
Statistical Significance
0.0287
Supporting Reference Compounds
92
E-value
223.505
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkAtraric acid
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID78435
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available