Bromoform

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
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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
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

Clinical Trials
PhaseStatusPurposeConditionsCount

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
PropertyValueSource
Water Solubility1.88 mg/mLALOGPS
logP2.5ALOGPS
logP2.28Chemaxon
logS-2.1ALOGPS
Physiological Charge0Chemaxon
Hydrogen Acceptor Count0Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area0 Å2Chemaxon
Rotatable Bond Count0Chemaxon
Refractivity29.79 m3·mol-1Chemaxon
Polarizability11.76 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9968
Blood Brain Barrier+0.9837
Caco-2 permeable+0.6637
P-glycoprotein substrateNon-substrate0.9021
P-glycoprotein inhibitor INon-inhibitor0.9719
P-glycoprotein inhibitor IINon-inhibitor0.9571
Renal organic cation transporterNon-inhibitor0.9106
CYP450 2C9 substrateNon-substrate0.8658
CYP450 2D6 substrateSubstrate0.6634
CYP450 3A4 substrateNon-substrate0.7828
CYP450 1A2 substrateNon-inhibitor0.6435
CYP450 2C9 inhibitorNon-inhibitor0.7977
CYP450 2D6 inhibitorNon-inhibitor0.9571
CYP450 2C19 inhibitorNon-inhibitor0.7776
CYP450 3A4 inhibitorNon-inhibitor0.9705
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8791
Ames testAMES toxic0.8703
CarcinogenicityCarcinogens 0.6357
BiodegradationNot ready biodegradable0.738
Rat acute toxicity2.5238 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9458
hERG inhibition (predictor II)Non-inhibitor0.9513
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0uk9-0690000000-cf918f4ef5ff0fffbc1c
Mass Spectrum (Electron Ionization)MSsplash10-00di-3910000000-f32fccd20ffca8d20545
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0090000000-1d2224c67a765bd82ff0
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-0090000000-7cd37b79b938cbc67c93
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0290000000-d7929242cb9ff29d9b58
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-0090000000-7cd37b79b938cbc67c93
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-0090000000-7cd37b79b938cbc67c93
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0900000000-9413e79dd54a52fd782a
1H NMR Spectrum1D NMRNot Applicable
13C NMR Spectrum1D NMRNot Applicable
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-119.33789
predicted
DeepCCS 1.0 (2019)
[M+H]+121.21673
predicted
DeepCCS 1.0 (2019)
[M+Na]+128.75745
predicted
DeepCCS 1.0 (2019)

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52