1,2,3-Benzenetricarboxylic acid (CED0024408)

Record Information
Version1.0
Creation Date2016-05-22 03:32:11 UTC
Update Date2026-08-25 18:27:48 UTC
Accession NumberCHEM016448
Identification
Common Name1,2,3-Benzenetricarboxylic acid
ClassSmall Molecule
Description
1,2,3-Benzenetricarboxylic acid (C9H6O6) is an organic compound with an average molecular weight of 210.14 g/mol. 1,2,3-Benzenetricarboxylic acid belongs to the tricarboxylic acids and derivatives, a subclass of carboxylic acids and derivatives within the organic compounds. The compound is found in or released from 21 recorded sources across several categories. Within electrical and electronic equipment, it is associated with antennas, coils, communication cables or conductors, conductors or conductive bodies characterised by the conductive materials, and cores yokes or armatures, among seven other sources. In the category of household cleaning and consumer products, the compound is linked to bleaching agents, cigar cigarettes, soap detergents, perfumes within detergents and soaps, and tobacco smoke filters. Additionally, 1,2,3-Benzenetricarboxylic acid is identified in food, food processing, and cookware, specifically in food preservation, the processing of meats, the preparation of wine or sparkling wine, and fermentation processes for beer.
Contaminant TypeNot Available
Chemical Structure
Synonyms
ValueSource
Benzene-1,2,3-tricarboxylateGenerator
1,2,3-BenzenetricarboxylateMeSH
1,2,3-BenzyltricarboxylateMeSH
Benzene 1,2,3-tricarboxylic acidMeSH
Benzene 1,2,3-tricarboxylic acid, copper saltMeSH
Benzene-123-tricarboxylatehemimellitic acidChEMBL
Benzene-123-tricarboxylatehemimellitateGenerator
Chemical FormulaC9H6O6
Average Molecular Mass210.141 g/mol
Monoisotopic Mass210.016 g/mol
CAS Registry Number36362-97-7
IUPAC Namebenzene-1,2,3-tricarboxylic acid
Traditional Namehemimellitic acid
SMILESOC(=O)C1=CC=CC(C(O)=O)=C1C(O)=O
InChI IdentifierInChI=1S/C9H6O6/c10-7(11)4-2-1-3-5(8(12)13)6(4)9(14)15/h1-3H,(H,10,11)(H,12,13)(H,14,15)
InChI KeyUJMDYLWCYJJYMO-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassTricarboxylic acids and derivatives
Direct ParentTricarboxylic acids and derivatives
Alternative Parents
Substituents
  • Tricarboxylic acid or derivatives
  • Benzoic acid
  • Benzoic acid or derivatives
  • Benzoyl
  • Benzenoid
  • Monocyclic benzene moiety
  • Carboxylic acid
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen 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 RolesNot Available
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 Solubility0.84 g/LALOGPS
logP0.84ALOGPS
logP0.95ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)2.23ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area111.9 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity47.83 m³·mol⁻¹ChemAxon
Polarizability17.94 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrumsplash10-0006-2920000000-b390e58e22f975ef2be5Not AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03di-0390000000-17e25035f90b7a964cd2Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03dl-0950000000-02f324d4dcb85ed93867Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00r2-0900000000-7acb4c3899ea35b3b2c8Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0aor-0890000000-2bdccf3f4a779d140beaNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-01b9-0920000000-b64cc48c54a2ae2ab0ddNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00xr-1900000000-d88a509592280c5addbeNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-0940000000-8b4e54d50fec03d7f2b1Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0007-0900000000-bf950942daae6cea1233Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0002-5900000000-f12e9177f94aeed2c4e4Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00di-0900000000-499b557cf7ebaa989435Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00di-0900000000-a28fdef9c1c00d45c3ffNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00di-2900000000-96f78638db0f775904eaNot AvailableView Spectrum
Toxicity Profile
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Toxicity Values
Toxicity ValueUnitValue RangeOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalReference
6554.0Log mg/kg[3700:12000]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
506AntennasElectrical & Electronic EquipmentNot Available
508CoilsElectrical & Electronic EquipmentNot Available
510Communication Cables Or ConductorsElectrical & Electronic EquipmentNot Available
511Conductors Or Conductive Bodies Characterised By The Conductive MaterialsElectrical & Electronic EquipmentNot Available
513Cores Yokes Or ArmaturesElectrical & Electronic EquipmentNot Available
517Electric SwitchesElectrical & Electronic EquipmentNot Available
518Electrically Stimulated Smoking DevicesElectrical & Electronic EquipmentNot Available
519ElectrodesElectrical & Electronic EquipmentNot Available
520Emergency Protective DevicesElectrical & Electronic EquipmentNot Available
521Fixed Capacitors And Their ManufactureElectrical & Electronic EquipmentNot Available
524Hybrid CapacitorsElectrical & Electronic EquipmentNot Available
529Power CablesElectrical & Electronic EquipmentNot Available
544Fermentation Processes For BeerFood, food processing & cookwareNot Available
545Food PreservationFood, food processing & cookwareNot Available
549Preparation Of Wine Or Sparkling WineFood, food processing & cookwareNot Available
552Processing MeatsFood, food processing & cookwareNot Available
555Bleaching AgentsHousehold cleaning & consumer productsNot Available
556Cigar CigarettesHousehold cleaning & consumer productsNot Available
561Perfumes Within Detergents And SoapsHousehold cleaning & consumer productsNot Available
563Soap DetergentsHousehold cleaning & consumer productsNot Available
569Tobacco Smoke FiltersHousehold cleaning & consumer productsNot Available
580Manufacture Preparation Of Tobacco ProductsIndustrial manufacturing & chemical processingNot Available
581Paper Making MachinesIndustrial manufacturing & chemical processingNot Available
606Plant Growth RegulatorsAgriculture & land managementNot Available
611Anti Perspirants Or Body DeoderantsPersonal care & cosmeticsNot Available
614Essential Oils Or PerfumesPersonal care & cosmeticsNot Available
615Eye Makeup ProductsPersonal care & cosmeticsNot Available
617Lip Care ProductsPersonal care & cosmeticsNot Available
618Lip Makeup ProductsPersonal care & cosmeticsNot Available
632ApparelTextiles, leather & furnishingsNot Available
638Decorating TextilesTextiles, leather & furnishingsNot Available
642FootwearTextiles, leather & furnishingsNot Available
643HeadwearTextiles, leather & furnishingsNot Available
652RopesTextiles, leather & furnishingsNot Available
653SewingTextiles, leather & furnishingsNot Available
662Yarns Or ThreadsTextiles, leather & furnishingsNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structureMetallo beta-lactamaseQ6TUJ4Pseudomonas aeruginosaPredicted (SEA)0.0778492
Click to view 3D structureAdvanced glycosylation end product-specific receptorQ63495Rattus norvegicusPredicted (SEA)0.389246
Nicotinate phosphoribosyltransferase structureClick to view 3D structureNicotinate phosphoribosyltransferaseQ6XQN6HumansPredicted (SEA)0.0778492
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)63.6807
Carbonic anhydrase 12 structureClick to view 3D structureCarbonic anhydrase 12O43570HumansPredicted (SEA)48.033
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)57.2192
Aldo-keto reductase family 1 member C3 structureClick to view 3D structureAldo-keto reductase family 1 member C3P42330HumansPredicted (SEA)8.64126
Aldo-keto reductase family 1 member C2 structureClick to view 3D structureAldo-keto reductase family 1 member C2P52895HumansPredicted (SEA)8.40772
Prostaglandin G/H synthase 2 structureClick to view 3D structureProstaglandin G/H synthase 2P35354HumansPredicted (SEA)28.2593
Click to view 3D structureTrans-cinnamate 4-monooxygenaseQ04468Helianthus tuberosusPredicted (SEA)0.700643
Click to view 3D structureCarbonic anhydrase 15Q99N23Mus musculusPredicted (SEA)18.1389
Prostaglandin G/H synthase 1 structureClick to view 3D structureProstaglandin G/H synthase 1P23219HumansPredicted (SEA)20.4743
Carbonic anhydrase 9 structureClick to view 3D structureCarbonic anhydrase 9Q16790HumansPredicted (SEA)90.7722
Metallo-beta-lactamase IMP-1 structureClick to view 3D structureMetallo-beta-lactamase IMP-1P52699Serratia marcescensPredicted (SEA)0.622794
Click to view 3D structureHTH-type transcriptional regulator MgrAP0C1S0Staphylococcus aureusPredicted (SEA)1.79053
Aldo-keto reductase family 1 member C1 structureClick to view 3D structureAldo-keto reductase family 1 member C1Q04828HumansPredicted (SEA)7.62922
Click to view 3D structureCocaine esteraseO00748HumansPredicted (SEA)3.81461
Liver carboxylesterase 1 structureClick to view 3D structureLiver carboxylesterase 1P23141HumansPredicted (SEA)14.7135
Transthyretin structureClick to view 3D structureTransthyretinP02766HumansPredicted (SEA)17.4382
Lysine-specific demethylase 4E structureClick to view 3D structureLysine-specific demethylase 4EB2RXH2HumansPredicted (SEA)9.57545
Carbonic anhydrase 14 structureClick to view 3D structureCarbonic anhydrase 14Q9ULX7HumansPredicted (SEA)88.5146
Click to view 3D structureProstaglandin G/H synthase 1P05979Ovis ariesPredicted (SEA)32.6188
Lysine-specific demethylase 4A structureClick to view 3D structureLysine-specific demethylase 4AO75164HumansPredicted (SEA)9.88685
Click to view 3D structureCarbonic anhydrase 5A, mitochondrialP35218HumansPredicted (SEA)96.4552
Carbonic anhydrase 7 structureClick to view 3D structureCarbonic anhydrase 7P43166HumansPredicted (SEA)134.056
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 LinkNot Available
Chemspider ID10814
ChEBI IDNot Available
PubChem Compound ID11288
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References