Identification
- Generic Name
- Benzene Hexacarboxylic Acid
- DrugBank Accession Number
- DB01681
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for Benzene Hexacarboxylic Acid (DB01681)
- Weight
- Average: 342.1688
Monoisotopic: 341.985925656 - Chemical Formula
- C12H6O12
- Synonyms
- Not Available
- External IDs
- NSC-229358
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 UPhosphoglycerate mutase 2 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. 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 hexacarboxylic acids and derivatives. These are carboxylic acids containing exactly six carboxyl groups.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Hexacarboxylic acids and derivatives
- Direct Parent
- Hexacarboxylic acids and derivatives
- Alternative Parents
- O-phthalic acid and derivatives / 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 / Hexacarboxylic acid or derivatives / Hydrocarbon derivative / Monocyclic benzene moiety / Organic oxide
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- hexacarboxylic acid (CHEBI:41089)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- P80QSP14DM
- CAS number
- 517-60-2
- InChI Key
- YDSWCNNOKPMOTP-UHFFFAOYSA-N
- InChI
- InChI=1S/C12H6O12/c13-7(14)1-2(8(15)16)4(10(19)20)6(12(23)24)5(11(21)22)3(1)9(17)18/h(H,13,14)(H,15,16)(H,17,18)(H,19,20)(H,21,22)(H,23,24)
- IUPAC Name
- benzene-1,2,3,4,5,6-hexacarboxylic acid
- SMILES
- OC(=O)C1=C(C(O)=O)C(C(O)=O)=C(C(O)=O)C(C(O)=O)=C1C(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 2334
- PubChem Substance
- 46504917
- ChemSpider
- 2244
- ChEBI
- 41089
- ChEMBL
- CHEMBL1231329
- ZINC
- ZINC000003871689
- PDBe Ligand
- BHC
- PDB Entries
- 1bq4 / 4cmx / 5hgp / 7pgb
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) 287 dec °C PhysProp logP 1.50 AVDEEF,A (1993) pKa 0.8 (at 25 °C) KORTUM,G ET AL (1961) - Predicted Properties
Property Value Source Water Solubility 0.204 mg/mL ALOGPS logP 1.01 ALOGPS logP -0.081 Chemaxon logS -3.2 ALOGPS pKa (Strongest Acidic) 0.27 Chemaxon Physiological Charge -6 Chemaxon Hydrogen Acceptor Count 12 Chemaxon Hydrogen Donor Count 6 Chemaxon Polar Surface Area 223.8 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 69.6 m3·mol-1 Chemaxon Polarizability 26.8 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 0 Chemaxon Rule of Five No 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 GC-MS Spectrum - GC-MS Predicted GC-MS splash10-006x-0049000000-e14e5a385113afc77ce5 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-006x-0009000000-87ae6f4fcd926b67ca36 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0udj-0090000000-4f5536459897b9af69f2 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-00dl-0009000000-ac93462ae6a54b23857a Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0udj-0090000000-794c6252e7b72f8ad4ff Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-0092000000-fe2e8e14fd7bf568d8ca Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0udi-0090000000-f7b872f6083b6e666a17 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]- 180.9698369 predictedDarkChem Lite v0.1.0 [M-H]- 180.5469369 predictedDarkChem Lite v0.1.0 [M-H]- 167.75775 predictedDeepCCS 1.0 (2019) [M+H]+ 170.18588 predictedDeepCCS 1.0 (2019) [M+Na]+ 177.97954 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Phosphoglycerate mutase activity
- Specific Function
- Interconversion of 3- and 2-phosphoglycerate with 2,3-bisphosphoglycerate as the primer of the reaction. Can also catalyze the reaction of EC 5.4.2.4 (synthase) and EC 3.1.3.13 (phosphatase), but w...
- Gene Name
- PGAM2
- Uniprot ID
- P15259
- Uniprot Name
- Phosphoglycerate mutase 2
- Molecular Weight
- 28765.96 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 16:51