Tribromometacresol
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This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- Tribromometacresol
- DrugBank Accession Number
- DB13513
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 344.828
Monoisotopic: 341.789054 - Chemical Formula
- C7H5Br3O
- Synonyms
- 2,4,6-tribromo-m-cresol
- External IDs
- NSC-74686
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
- Not Available
- 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
- ATC Codes
- D01AE03 — Tribromometacresol
- Drug Categories
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as meta cresols. These are aromatic compounds containing a meta-cresol moiety, which consists of a benzene ring bearing a methyl group and a hydroxyl group at ring positions 1 and 3, respectively.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Phenols
- Sub Class
- Cresols
- Direct Parent
- Meta cresols
- Alternative Parents
- P-bromophenols / O-bromophenols / Toluenes / Bromobenzenes / Aryl bromides / Organooxygen compounds / Organobromides / Hydrocarbon derivatives
- Substituents
- 2-bromophenol / 2-halophenol / 4-bromophenol / 4-halophenol / Aromatic homomonocyclic compound / Aryl bromide / Aryl halide / Bromobenzene / Halobenzene / Hydrocarbon derivative
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Q3Z845166M
- CAS number
- 4619-74-3
- InChI Key
- QKHROXOPRBWBDD-UHFFFAOYSA-N
- InChI
- InChI=1S/C7H5Br3O/c1-3-4(8)2-5(9)7(11)6(3)10/h2,11H,1H3
- IUPAC Name
- 2,4,6-tribromo-3-methylphenol
- SMILES
- CC1=C(Br)C=C(Br)C(O)=C1Br
References
- General References
- Not Available
- External Links
- ChemSpider
- 19526
- ChEBI
- 135457
- ChEMBL
- CHEMBL3707340
- ZINC
- ZINC000000404196
- Wikipedia
- Tribromometacresol
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Not Available
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.0149 mg/mL ALOGPS logP 4.46 ALOGPS logP 4.49 Chemaxon logS -4.4 ALOGPS pKa (Strongest Acidic) 6.51 Chemaxon pKa (Strongest Basic) -7.7 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 1 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 20.23 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 55.95 m3·mol-1 Chemaxon Polarizability 21.83 Å3 Chemaxon Number of Rings 1 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
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-03dj-2398000000-7643d1105ec03f529999 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-0009000000-b1adfa21f226f7f8904c Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-0009000000-b9ed851e45d0b075638e Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-0009000000-a6ee777706d602176a32 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-1009000000-64094020469720ed0e4e Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-03e9-0291000000-c424e3a1e214305696eb Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-004l-9027000000-171d42a6d1881463e093 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]- 130.6848 predictedDeepCCS 1.0 (2019) [M+H]+ 134.51213 predictedDeepCCS 1.0 (2019) [M+Na]+ 143.911 predictedDeepCCS 1.0 (2019)
Drug created at June 23, 2017 20:43 / Updated at June 12, 2020 16:53