Identification
- Generic Name
- 2-Bromoacetyl Group
- DrugBank Accession Number
- DB02198
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 2-Bromoacetyl Group (DB02198)
- Weight
- Average: 138.948
Monoisotopic: 137.931641987 - Chemical Formula
- C2H3BrO2
- Synonyms
- Not Available
- External IDs
- NSC-141
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 UProstaglandin G/H synthase 1 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 alpha-halocarboxylic acids. These are carboxylic acids containing a halogen atom bonded to the alpha carbon atom.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Alpha-halocarboxylic acids and derivatives
- Direct Parent
- Alpha-halocarboxylic acids
- Alternative Parents
- Monocarboxylic acids and derivatives / Carboxylic acids / Organobromides / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds / Alkyl bromides
- Substituents
- Aliphatic acyclic compound / Alkyl bromide / Alkyl halide / Alpha-halocarboxylic acid / Carbonyl group / Carboxylic acid / Hydrocarbon derivative / Monocarboxylic acid or derivatives / Organic oxide / Organic oxygen compound
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- Halogenated fatty acids (LMFA01090074)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 2B3HS32431
- CAS number
- 79-08-3
- InChI Key
- KDPAWGWELVVRCH-UHFFFAOYSA-N
- InChI
- InChI=1S/C2H3BrO2/c3-1-2(4)5/h1H2,(H,4,5)
- IUPAC Name
- 2-bromoacetic acid
- SMILES
- OC(=O)CBr
References
- General References
- Not Available
- External Links
- PubChem Compound
- 6227
- PubChem Substance
- 46504474
- ChemSpider
- 10301338
- BindingDB
- 50119693
- ChEMBL
- CHEMBL60851
- ZINC
- ZINC000003860231
- PDBe Ligand
- BXA
- PDB Entries
- 3nn7 / 3r3x / 4qh1 / 6adc
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) 50 °C PhysProp boiling point (°C) 208 °C PhysProp water solubility 1.75E+006 mg/L (at 25 °C) BOWDEN,DJ ET AL. (1998A) logP 0.41 HANSCH,C ET AL. (1995) pKa 2.89 (at 20 °C) KORTUM,G ET AL (1961) - Predicted Properties
Property Value Source Water Solubility 107.0 mg/mL ALOGPS logP 0.53 ALOGPS logP 0.5 Chemaxon logS -0.11 ALOGPS pKa (Strongest Acidic) 2.64 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 37.3 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 20.38 m3·mol-1 Chemaxon Polarizability 8.39 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9872 Blood Brain Barrier + 0.9628 Caco-2 permeable + 0.5987 P-glycoprotein substrate Non-substrate 0.8795 P-glycoprotein inhibitor I Non-inhibitor 0.9798 P-glycoprotein inhibitor II Non-inhibitor 0.987 Renal organic cation transporter Non-inhibitor 0.9322 CYP450 2C9 substrate Non-substrate 0.8237 CYP450 2D6 substrate Non-substrate 0.9051 CYP450 3A4 substrate Non-substrate 0.7764 CYP450 1A2 substrate Non-inhibitor 0.828 CYP450 2C9 inhibitor Non-inhibitor 0.9599 CYP450 2D6 inhibitor Non-inhibitor 0.9499 CYP450 2C19 inhibitor Non-inhibitor 0.9632 CYP450 3A4 inhibitor Non-inhibitor 0.9484 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9898 Ames test AMES toxic 0.9108 Carcinogenicity Carcinogens 0.6274 Biodegradation Ready biodegradable 0.6912 Rat acute toxicity 3.4124 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9789 hERG inhibition (predictor II) Non-inhibitor 0.9768
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Mass Spectrum (Electron Ionization) MS splash10-0007-9100000000-2f67f020965bfe36eaff Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-0900000000-328258df858aeea3b734 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-000i-0900000000-1c706b824d10f62746c8 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-00dr-0900000000-23cdfeba99bccfd8925b Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-000i-0900000000-48196af86d3fdf37ecb2 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-006x-9700000000-0303d5aa3ce7cec930df Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-00kr-0900000000-72224bb61ce9b0079b1e 1H NMR Spectrum 1D NMR Not Applicable 13C NMR Spectrum 1D NMR Not Applicable 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]- 118.07062 predictedDeepCCS 1.0 (2019) [M+H]+ 119.966034 predictedDeepCCS 1.0 (2019) [M+Na]+ 127.94801 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Prostaglandin-endoperoxide synthase activity
- Specific Function
- Converts arachidonate to prostaglandin H2 (PGH2), a committed step in prostanoid synthesis. Involved in the constitutive production of prostanoids in particular in the stomach and platelets. In gas...
- Gene Name
- PTGS1
- Uniprot ID
- P23219
- Uniprot Name
- Prostaglandin G/H synthase 1
- Molecular Weight
- 68685.82 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