2,3-Dihydroxybenzoic Acid (Compound) - Exposome-Explorer - IARC

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2,3-Dihydroxybenzoic acid (Compound)Go to Compound classification
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  • Biomarker dataMeasurements in biospecimens Concentrations ReproducibilityAssociations with exposures Correlations Metabolomics MicrobiotaAssociations with cancer risk
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ID1948
Name2,3-Dihydroxybenzoic acid
Synonyms2,3-Dihydroxybenzoate; 2,3-DHBA; 2-Pyrocatechuic acid; o-Pyrocatechuic acid; Hypogallic acid; 3-Hydroxysalicylic acid
StructureMOLSDFPDBSMILESInChI

Structure for EE001948 (2,3-Dihydroxybenzoic acid)

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3D Structure for EE001948 (2,3-Dihydroxybenzoic acid)

× Mrv1652309272007362D 11 11 0 0 0 0 999 V2000 0.5024 0.8031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2119 1.2156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9265 0.8030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9265 -0.0218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2121 -0.4343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5024 -0.0218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2120 2.0406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6410 1.2155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2168 1.2157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2168 2.0407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9313 0.8032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 1 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 M END > <DATABASE_ID> EE001948 > <DATABASE_NAME> ExposomeExplorer > <SMILES> OC(=O)C1=C(O)C(O)=CC=C1 > <INCHI_IDENTIFIER> InChI=1S/C7H6O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,8-9H,(H,10,11) > <INCHI_KEY> GLDQAMYCGOIJDV-UHFFFAOYSA-N > <FORMULA> C7H6O4 > <MOLECULAR_WEIGHT> 154.121 > <EXACT_MASS> 154.026608673 > <JCHEM_ACCEPTOR_COUNT> 4 > <JCHEM_ATOM_COUNT> 17 > <JCHEM_AVERAGE_POLARIZABILITY> 13.707382424253517 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 3 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 2,3-dihydroxybenzoic acid > <ALOGPS_LOGP> 1.42 > <JCHEM_LOGP> 1.6736980806666664 > <ALOGPS_LOGS> -1.35 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 1 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 9.64422447107911 > <JCHEM_PKA_STRONGEST_ACIDIC> 2.5588607789007356 > <JCHEM_PKA_STRONGEST_BASIC> -6.335994161973777 > <JCHEM_POLAR_SURFACE_AREA> 77.76 > <JCHEM_REFRACTIVITY> 37.275999999999996 > <JCHEM_ROTATABLE_BOND_COUNT> 1 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 6.88e+00 g/l > <JCHEM_TRADITIONAL_IUPAC> 2,3-dihydroxy-benzoic acid > <JCHEM_VEBER_RULE> 0 $$$$
Description
ClassificationCompounds > Chemical entities > Organic compounds > Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives > Salicylic acid and derivatives > Salicylic acids
CAS number303-38-8
PubChem ID19
ChEBI ID18026
FooDB IDFDB012200
HMDB IDHMDB0000397

Chemical data

MolDBi data

IUPAC Name2,3-dihydroxybenzoic acid
Traditional IUPAC Name2,3-dihydroxy-benzoic acid
FormulaC7H6O4
InChIInChI=1S/C7H6O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,8-9H,(H,10,11)
InChI KeyGLDQAMYCGOIJDV-UHFFFAOYSA-N
Molecular weight154.121
Exact mass154.026608673
SMILESOC(=O)C1=C(O)C(O)=CC=C1

ClassyFire Taxonomy

Description belongs to the class of organic compounds known as salicylic acids. These are ortho-hydroxylated benzoic acids.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentSalicylic acids
Alternative Parents
  • Benzoic acids
  • Catechols
  • Benzoyl derivatives
  • 1-hydroxy-4-unsubstituted benzenoids
  • 1-hydroxy-2-unsubstituted benzenoids
  • Vinylogous acids
  • Monocarboxylic acids and derivatives
  • Carboxylic acids
  • Organooxygen compounds
  • Organic oxides
  • Hydrocarbon derivatives

Publications with 2,3-Dihydroxybenzoic acid

IDTitleFirst authorAuthorsYearJournalVolumeIssuePagesPubMed IDDOIStudy designNo. of BiomarkersNo. of Intake valuesNo. of Concentration valuesNo. of Reproducibility valuesNo. of Correlation valuesNo. of Metabolomic associationsNo. of Microbiota associationsNo. of Cancer associations

Biomarker data

Measurements of 2,3-Dihydroxybenzoic acid in biospecimens

Concentration values

IDParent IDDepthSubject groupPopulationCountryCohortBiomarker Time definitionBiospecimenAnalytical methodBiomarkerBiomarker detailMeasurement sizeDetected (nb)Detected (%)Detected only?Arithmethic meanArithmethic SDGeometric meanGeometric SDMinMin (detected)Percentile_05Percentile_10Percentile_25MedianPercentile_75Percentile_90Percentile_95MaxInterquartile rangeMean 95% CI lowerMean 95% CI upperGMean 95% CI lowerGMean 95% CI upperUnitConverted arithmetic meanConverted geometric meanConverted medianConverted unitAdjustment typeAdjusted onRegressed onExpressed asPublication

Reproducibility values

IDExcretion IDSubject groupPopulationCountryCohortBiomarker Time definitionBiospecimenAnalytical methodBiomarkerBiomarker detailArithmetic meanGeometric meanMedianUnitAdjusted onReproducibility sizeICCICC 95% CI lowerICC 95% CI upperCV% WSCV% BSVAR WSVAR BSPublication

Associations of 2,3-Dihydroxybenzoic acid with exposures

Correlation values

IDIntake IDExcretion IDSubject groupPopulationCountryCohortIntake Time definitionIntake Assessment methodIntakeIntake detailSupplement intakes included?Intake Arithmetic meanIntake Geometric meanIntake MedianIntake UnitIntake Adjusted onBiomarker Time definitionBiospecimenAnalytical methodBiomarkerBiomarker detailBiomarker Arithmetic meanBiomarker Geometric meanBiomarker MedianBiomarker UnitBiomarker Adjusted onCorrelation sizeCorrelation typeCorrelation valueCorrelation 95% CI lowerCorrelation 95% CI upperCorrelation p-valueSignificant?Measurement adjustmentDeattenuated?CovariatesPublication

Metabolomic associations

IDIntake IDExcretion IDSubject groupPopulationCountryCohortNo. of subjectsIntake Assessment methodIntakeIntervention doseBiospecimenAnalytical methodBiomarkerStructural identificationFeature selectionArea under curveSensitivitySpecificityPLS-DA VIPBeta coefficientBeta coefficient p-valueANOVA p-valuePublication

Microbiota associations

IDBiomarkerExperimental evidenceOrganismBiospecimenAntibiotic Bacterial sourceSubstrate Publication

Associations of 2,3-Dihydroxybenzoic acid with cancer risk

Cancer associations

IDExcretion IDSubject groupPopulationCountryCohortNo. of subjectsNo. of casesNo. of controlsBiospecimenAnalytical methodBiomarkerBiomarker detailCancerStudy designPublication

Exposure data

Measurements of 2,3-Dihydroxybenzoic acid exposures in populations

Intake values

IDParent IDDepthSubject groupPopulationCountryCohortIntake Time definitionIntake assessment toolIntake food coverageIntake time coverageIntake Assessment methodIntakeIntake detailFood descriptionSupplement intakes included?Measurement sizeDetected (nb)Detected (%)Detected only?Arithmethic meanArithmethic SDGeometric meanGeometric SDMinMin (detected)Percentile_05Percentile_10Percentile_25MedianPercentile_75Percentile_90Percentile_95MaxInterquartile rangeMean 95% CI lowerMean 95% CI upperGMean 95% CI lowerGMean 95% CI upperUnitConverted arithmetic meanConverted geometric meanConverted medianConverted unitAdjustment typeAdjusted onRegressed onExpressed asPublication

Associations of 2,3-Dihydroxybenzoic acid exposures with biomarkers

Correlation values

IDIntake IDExcretion IDSubject groupPopulationCountryCohortIntake Time definitionIntake Assessment methodIntakeIntake detailSupplement intakes included?Intake Arithmetic meanIntake Geometric meanIntake MedianIntake UnitIntake Adjusted onBiomarker Time definitionBiospecimenAnalytical methodBiomarkerBiomarker detailBiomarker Arithmetic meanBiomarker Geometric meanBiomarker MedianBiomarker UnitBiomarker Adjusted onCorrelation sizeCorrelation typeCorrelation valueCorrelation 95% CI lowerCorrelation 95% CI upperCorrelation p-valueSignificant?Measurement adjustmentDeattenuated?CovariatesPublication

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