Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- Malonate Ion
- DrugBank Accession Number
- DB02201
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for Malonate Ion (DB02201)
- Weight
- Average: 102.0456
Monoisotopic: 101.995308552 - Chemical Formula
- C3H2O4
- 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
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Not Available
- Mechanism of action
Target Actions Organism UChorismate mutase AroH Not Available Thermus thermophilus UStromal cell-derived factor 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
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Dicarboxylic acids and derivatives
- Direct Parent
- Dicarboxylic acids and derivatives
- Alternative Parents
- 1,3-dicarbonyl compounds / Carboxylic acids / Organic oxides / Hydrocarbon derivatives / Organic anions
- Substituents
- 1,3-dicarbonyl compound / Aliphatic acyclic compound / Carbonyl group / Carboxylic acid / Dicarboxylic acid or derivatives / Hydrocarbon derivative / Organic anion / Organic oxide / Organic oxygen compound / Organooxygen compound
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- dicarboxylic acid dianion (CHEBI:15792) / a small molecule (MALONATE)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 4N2NU7R76L
- CAS number
- Not Available
- InChI Key
- OFOBLEOULBTSOW-UHFFFAOYSA-L
- InChI
- InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)/p-2
- IUPAC Name
- propanedioate
- SMILES
- [O-]C(=O)CC([O-])=O
References
- General References
- Not Available
- External Links
- PDB Entries
- 1at1 / 1sc3 / 1sku / 1t9f / 1tug / 1ufy / 1vcy / 2aal / 2b0u / 2b4p … show 884 more
Clinical Trials
- Clinical Trials
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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) 135 dec °C PhysProp water solubility 7.63E+005 mg/L (at 25 °C) YALKOWSKY,SH & DANNENFELSER,RM (1992) logP -0.81 HANSCH,C ET AL. (1995) pKa 2.85 (at 25 °C) KORTUM,G ET AL (1961) - Predicted Properties
Property Value Source Water Solubility 467.0 mg/mL ALOGPS logP -0.45 ALOGPS logP -0.33 Chemaxon logS 0.53 ALOGPS pKa (Strongest Acidic) 2.43 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 80.26 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 40.66 m3·mol-1 Chemaxon Polarizability 7.34 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.5 Blood Brain Barrier + 0.9814 Caco-2 permeable - 0.5571 P-glycoprotein substrate Non-substrate 0.8765 P-glycoprotein inhibitor I Non-inhibitor 0.9799 P-glycoprotein inhibitor II Non-inhibitor 0.9879 Renal organic cation transporter Non-inhibitor 0.9482 CYP450 2C9 substrate Non-substrate 0.8652 CYP450 2D6 substrate Non-substrate 0.9158 CYP450 3A4 substrate Non-substrate 0.7959 CYP450 1A2 substrate Non-inhibitor 0.9244 CYP450 2C9 inhibitor Non-inhibitor 0.9339 CYP450 2D6 inhibitor Non-inhibitor 0.9372 CYP450 2C19 inhibitor Non-inhibitor 0.9366 CYP450 3A4 inhibitor Non-inhibitor 0.9356 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9775 Ames test Non AMES toxic 0.8762 Carcinogenicity Non-carcinogens 0.5069 Biodegradation Ready biodegradable 0.9762 Rat acute toxicity 1.8872 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9563 hERG inhibition (predictor II) Non-inhibitor 0.9924
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key 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]- 113.5527546 predictedDarkChem Lite v0.1.0 [M-H]- 125.856155 predictedDeepCCS 1.0 (2019) [M+H]+ 128.6255 predictedDeepCCS 1.0 (2019) [M+Na]+ 137.07307 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Thermus thermophilus
- Pharmacological action
- Unknown
- General Function
- Chorismate mutase activity
- Specific Function
- Catalyzes the Claisen rearrangement of chorismate to prephenate. Probably involved in the aromatic amino acid biosynthesis.
- Gene Name
- aroH
- Uniprot ID
- Q84FH6
- Uniprot Name
- Chorismate mutase AroH
- Molecular Weight
- 13649.555 Da
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Not Available
- Specific Function
- Misfolded protein binding
- Gene Name
- SDF2
- Uniprot ID
- Q99470
- Uniprot Name
- Stromal cell-derived factor 2
- Molecular Weight
- 23025.76 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 June 13, 2005 13:24 / Updated at June 12, 2020 16:52