Bromoform
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Identification
- Generic Name
- Bromoform
- DrugBank Accession Number
- DB03054
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 252.731
Monoisotopic: 249.762837973 - Chemical Formula
- CHBr3
- Synonyms
- Tribrommethan
- Tribromomethane
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
- Drug Categories
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as trihalomethanes. These are organic compounds in which exactly three of the four hydrogen atoms of methane (CH4) are replaced by halogen atoms.
- Kingdom
- Organic compounds
- Super Class
- Organohalogen compounds
- Class
- Alkyl halides
- Sub Class
- Halomethanes
- Direct Parent
- Trihalomethanes
- Alternative Parents
- Organobromides / Hydrocarbon derivatives / Alkyl bromides
- Substituents
- Aliphatic acyclic compound / Alkyl bromide / Hydrocarbon derivative / Organobromide / Trihalomethane
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- one-carbon compound, bromomethanes (CHEBI:38682)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- TUT9J99IMU
- CAS number
- 75-25-2
- InChI Key
- DIKBFYAXUHHXCS-UHFFFAOYSA-N
- InChI
- InChI=1S/CHBr3/c2-1(3)4/h1H
- IUPAC Name
- tribromomethane
- SMILES
- BrC(Br)Br
References
- General References
- Not Available
- External Links
- Human Metabolome Database
- HMDB0062089
- KEGG Compound
- C14707
- PubChem Compound
- 5558
- PubChem Substance
- 46508715
- ChemSpider
- 13838404
- ChEBI
- 38682
- ChEMBL
- CHEMBL345248
- ZINC
- ZINC000008101061
- PDBe Ligand
- MBR
- Wikipedia
- Bromoform
- PDB Entries
- 1ba3 / 3zkr / 4hfd / 4hfh / 5hcj / 5hcm / 5mzq / 5mzt / 6emx
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 1.88 mg/mL ALOGPS logP 2.5 ALOGPS logP 2.28 Chemaxon logS -2.1 ALOGPS Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 0 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 0 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 29.79 m3·mol-1 Chemaxon Polarizability 11.76 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 + 0.9968 Blood Brain Barrier + 0.9837 Caco-2 permeable + 0.6637 P-glycoprotein substrate Non-substrate 0.9021 P-glycoprotein inhibitor I Non-inhibitor 0.9719 P-glycoprotein inhibitor II Non-inhibitor 0.9571 Renal organic cation transporter Non-inhibitor 0.9106 CYP450 2C9 substrate Non-substrate 0.8658 CYP450 2D6 substrate Substrate 0.6634 CYP450 3A4 substrate Non-substrate 0.7828 CYP450 1A2 substrate Non-inhibitor 0.6435 CYP450 2C9 inhibitor Non-inhibitor 0.7977 CYP450 2D6 inhibitor Non-inhibitor 0.9571 CYP450 2C19 inhibitor Non-inhibitor 0.7776 CYP450 3A4 inhibitor Non-inhibitor 0.9705 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8791 Ames test AMES toxic 0.8703 Carcinogenicity Carcinogens 0.6357 Biodegradation Not ready biodegradable 0.738 Rat acute toxicity 2.5238 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9458 hERG inhibition (predictor II) Non-inhibitor 0.9513
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 119.33789 predictedDeepCCS 1.0 (2019) [M+H]+ 121.21673 predictedDeepCCS 1.0 (2019) [M+Na]+ 128.75745 predictedDeepCCS 1.0 (2019)
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52