1,3,5-Benzenetricarboxylic acid (CHEM012790)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 04:01:50 UTC
Update Date2016-11-09 01:14:39 UTC
Accession NumberCHEM012790
Identification
Common Name1,3,5-Benzenetricarboxylic acid
ClassSmall Molecule
DescriptionA tricarboxylic acid that consists of benzene substituted by carboxy groups at positions 1, 3 and 5.
Contaminant Sources
  • HPV EPA Chemicals
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1,3,5-BENZENETRICARBOXYLIC ACIDChEBI
1,3,5-TricarboxybenzeneChEBI
5-Carboxyisophthalic acidChEBI
Trimesinic acidChEBI
Trimesitinic acidChEBI
1,3,5-BENZENETRICARBOXYLateGenerator
5-CarboxyisophthalateGenerator
TrimesinateGenerator
TrimesitinateGenerator
TrimesateGenerator
Trimesic acidChEBI
Benzene-1,3,5-carboxylic acidMeSH
Trimesic acid, trisodium saltMeSH
Trimesic acid, monosodium saltMeSH
Benzene-1,3,5-tricarboxylateGenerator
Chemical FormulaC9H6O6
Average Molecular Mass210.140 g/mol
Monoisotopic Mass210.016 g/mol
CAS Registry Number554-95-0
IUPAC Namebenzene-1,3,5-tricarboxylic acid
Traditional Nametrimesic acid
SMILESOC(=O)C1=CC(=CC(=C1)C(O)=O)C(O)=O
InChI IdentifierInChI=1S/C9H6O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H,(H,10,11)(H,12,13)(H,14,15)
InChI KeyQMKYBPDZANOJGF-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 Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot 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
logP0.87ALOGPS
logP0.95ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)3.14ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area111.9 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity47.83 m³·mol⁻¹ChemAxon
Polarizability18.34 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0296-9420000000-71690f781c3736b430e7Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0296-1950000000-16acb81886805b0d29e8Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TMS_2_1) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TMS_3_1) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TBDMS_2_1) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TBDMS_3_1) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0090000000-e69f5a08aec466280280Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0290000000-61ead8bedfa3fd324b3fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0300-0920000000-181f855491571bc037d3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0390000000-67e7c3107c2781ba75bbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-066r-0950000000-0fa5e505a5f1c9ee9396Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00xr-2910000000-80dd70648c298af7eb81Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDDB08632
HMDB IDHMDB0259234
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDC00053333
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkTrimesic_acid
Chemspider ID10665
ChEBI ID46032
PubChem Compound IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=21727049
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=23944842
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=24399224