Identification
- Generic Name
- Trimesic acid
- DrugBank Accession Number
- DB08632
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for Trimesic acid (DB08632)
- Weight
- Average: 210.1403
Monoisotopic: 210.016437924 - Chemical Formula
- C9H6O6
- Synonyms
- 1,3,5-Tricarboxybenzene
- 5-carboxyisophthalic acid
- Benzene-1,3,5-tricarboxylic acid
- Trimesinic acid
- Trimesitinic acid
- External IDs
- NSC-3998
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UHemoglobin subunit alpha Not Available Humans UHemoglobin subunit beta Not Available Humans - Absorption
Not Available
- Volume of distribution
Not Available
- Protein binding
Not Available
- Metabolism
- Not Available
- Route of elimination
Not Available
- Half-life
Not Available
- Clearance
Not Available
- Adverse Effects
Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates.Improve decision support & research outcomes with our structured adverse effects data.- Toxicity
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs
- Not Available
Interactions
- Drug Interactions
- This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.Not Available
- Food Interactions
- Not Available
Categories
- Drug Categories
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Tricarboxylic acids and derivatives
- Direct Parent
- Tricarboxylic acids and derivatives
- Alternative Parents
- Benzoic acids / Benzoyl derivatives / Carboxylic acids / Organooxygen compounds / Organic oxides / Hydrocarbon derivatives
- Substituents
- Aromatic homomonocyclic compound / Benzenoid / Benzoic acid / Benzoic acid or derivatives / Benzoyl / Carboxylic acid / Hydrocarbon derivative / Monocyclic benzene moiety / Organic oxide / Organic oxygen compound
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- tricarboxylic acid, benzoic acids (CHEBI:46032)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- OU36OO5MTN
- CAS number
- 554-95-0
- InChI Key
- QMKYBPDZANOJGF-UHFFFAOYSA-N
- InChI
- InChI=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)
- IUPAC Name
- benzene-1,3,5-tricarboxylic acid
- SMILES
- OC(=O)C1=CC(=CC(=C1)C(O)=O)C(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 11138
- PubChem Substance
- 99445103
- ChemSpider
- 10665
- BindingDB
- 50080275
- ChEBI
- 46032
- ChEMBL
- CHEMBL77562
- ZINC
- ZINC000000391981
- PDBe Ligand
- TMM
- Wikipedia
- Trimesic_acid
- PDB Entries
- 1sdk / 1sdl / 5v2o
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.837 mg/mL ALOGPS logP 0.87 ALOGPS logP 0.95 Chemaxon logS -2.4 ALOGPS pKa (Strongest Acidic) 3.14 Chemaxon Physiological Charge -3 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 111.9 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 47.83 m3·mol-1 Chemaxon Polarizability 18.34 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.8911 Blood Brain Barrier + 0.8775 Caco-2 permeable + 0.6539 P-glycoprotein substrate Non-substrate 0.7599 P-glycoprotein inhibitor I Non-inhibitor 0.9905 P-glycoprotein inhibitor II Non-inhibitor 0.9898 Renal organic cation transporter Non-inhibitor 0.9363 CYP450 2C9 substrate Non-substrate 0.8297 CYP450 2D6 substrate Non-substrate 0.9551 CYP450 3A4 substrate Non-substrate 0.8286 CYP450 1A2 substrate Non-inhibitor 0.9698 CYP450 2C9 inhibitor Non-inhibitor 0.9846 CYP450 2D6 inhibitor Non-inhibitor 0.9601 CYP450 2C19 inhibitor Non-inhibitor 0.9888 CYP450 3A4 inhibitor Non-inhibitor 0.9792 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9914 Ames test Non AMES toxic 0.9868 Carcinogenicity Non-carcinogens 0.6949 Biodegradation Ready biodegradable 0.8097 Rat acute toxicity 1.3829 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9816 hERG inhibition (predictor II) Non-inhibitor 0.9867
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key GC-MS Spectrum - EI-B GC-MS splash10-0296-9420000000-71690f781c3736b430e7 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets
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Use our structured and evidence-based datasets to unlock newinsights and accelerate drug research.
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Oxygen transporter activity
- Specific Function
- Involved in oxygen transport from the lung to the various peripheral tissues.
- Gene Name
- HBA1
- Uniprot ID
- P69905
- Uniprot Name
- Hemoglobin subunit alpha
- Molecular Weight
- 15257.405 Da
References
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Oxygen transporter activity
- Specific Function
- Involved in oxygen transport from the lung to the various peripheral tissues.LVV-hemorphin-7 potentiates the activity of bradykinin, causing a decrease in blood pressure.Spinorphin: functions as an...
- Gene Name
- HBB
- Uniprot ID
- P68871
- Uniprot Name
- Hemoglobin subunit beta
- Molecular Weight
- 15998.34 Da
References
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
Drug created at September 15, 2010 21:33 / Updated at June 12, 2020 16:52