Identification
- Generic Name
- Pyromellitic Acid
- DrugBank Accession Number
- DB02749
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for Pyromellitic Acid (DB02749)
- Weight
- Average: 254.1498
Monoisotopic: 254.006267168 - Chemical Formula
- C10H6O8
- Synonyms
- Not Available
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
Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UFumarate hydratase class II Not Available Escherichia coli (strain K12) - 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. View sample adverse effects data in our new Data Library!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 tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Tetracarboxylic acids and derivatives
- Direct Parent
- Tetracarboxylic 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
- tetracarboxylic acid, benzoic acids (CHEBI:45165)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- D9UXG2U6ZU
- CAS number
- 89-05-4
- InChI Key
- CYIDZMCFTVVTJO-UHFFFAOYSA-N
- InChI
- InChI=1S/C10H6O8/c11-7(12)3-1-4(8(13)14)6(10(17)18)2-5(3)9(15)16/h1-2H,(H,11,12)(H,13,14)(H,15,16)(H,17,18)
- IUPAC Name
- benzene-1,2,4,5-tetracarboxylic acid
- SMILES
- OC(=O)C1=CC(C(O)=O)=C(C=C1C(O)=O)C(O)=O
References
- Synthesis Reference
Anatoli Onopchenko, Johann G. D. Schulz, "PROCESS FOR PREPARING PYROMELLITIC ACID." U.S. Patent US4016206, issued October, 1962.
US4016206- General References
- Not Available
- External Links
- PubChem Compound
- 6961
- PubChem Substance
- 46506312
- ChemSpider
- 6695
- ChEBI
- 45165
- ChEMBL
- CHEMBL1235346
- ZINC
- ZINC000000391925
- PDBe Ligand
- PMA
- PDB Entries
- 1fup
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
Property Value Source melting point (°C) 276 °C PhysProp water solubility 1.4E+004 mg/L (at 16 °C) YALKOWSKY,SH & DANNENFELSER,RM (1992) pKa 1.87 (at 25 °C) KORTUM,G ET AL (1961) - Predicted Properties
Property Value Source Water Solubility 0.653 mg/mL ALOGPS logP 0.8 ALOGPS logP 0.6 Chemaxon logS -2.6 ALOGPS pKa (Strongest Acidic) 1.97 Chemaxon Physiological Charge -4 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 149.2 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 55.08 m3·mol-1 Chemaxon Polarizability 21.35 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 + 0.8821 Blood Brain Barrier + 0.8955 Caco-2 permeable + 0.6567 P-glycoprotein substrate Non-substrate 0.7547 P-glycoprotein inhibitor I Non-inhibitor 0.9812 P-glycoprotein inhibitor II Non-inhibitor 0.9917 Renal organic cation transporter Non-inhibitor 0.9377 CYP450 2C9 substrate Non-substrate 0.8185 CYP450 2D6 substrate Non-substrate 0.9434 CYP450 3A4 substrate Non-substrate 0.8243 CYP450 1A2 substrate Non-inhibitor 0.9621 CYP450 2C9 inhibitor Non-inhibitor 0.9808 CYP450 2D6 inhibitor Non-inhibitor 0.9344 CYP450 2C19 inhibitor Non-inhibitor 0.9753 CYP450 3A4 inhibitor Non-inhibitor 0.9863 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9839 Ames test Non AMES toxic 0.9851 Carcinogenicity Non-carcinogens 0.7473 Biodegradation Ready biodegradable 0.7403 Rat acute toxicity 1.4800 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9821 hERG inhibition (predictor II) Non-inhibitor 0.9827
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-0090000000-57cec117eaaa90c1f05b Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-0910000000-53abe2bc06d173438b1d Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-000l-0590000000-e6dd13c89aa42a5ea768 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-0900000000-e20081129efd2387cfc2 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-3930000000-9d1028ca8dee6432a94a Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-0900000000-df1dc2f6aaa491aafb98 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 164.0501659 predictedDarkChem Lite v0.1.0 [M-H]- 164.3924659 predictedDarkChem Lite v0.1.0 [M-H]- 150.8425 predictedDeepCCS 1.0 (2019) [M+H]+ 153.2005 predictedDeepCCS 1.0 (2019) [M+Na]+ 159.29366 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Fumarate hydratase activity
- Specific Function
- Catalyzes the reversible addition of water to fumarate to give L-malate.
- Gene Name
- fumC
- Uniprot ID
- P05042
- Uniprot Name
- Fumarate hydratase class II
- Molecular Weight
- 50488.44 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
- 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 June 13, 2005 13:24 / Updated at June 12, 2020 16:52