Bromoform

Identification

Name
Bromoform
Accession Number
DB03054  (EXPT02127)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
  • Tribrommethan
  • Tribromomethane
Categories
UNII
TUT9J99IMU
CAS number
75-25-2
Weight
Average: 252.731
Monoisotopic: 249.762837973
Chemical Formula
CHBr3
InChI Key
DIKBFYAXUHHXCS-UHFFFAOYSA-N
InChI
InChI=1S/CHBr3/c2-1(3)4/h1H
IUPAC Name
tribromomethane
SMILES
BrC(Br)Br

Pharmacology

Indication
Not Available
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

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
HET
MBR
Wikipedia
Bromoform
PDB Entries
1ba3 / 3zkr / 4hfd / 4hfh / 5hcj / 5hcm / 5mzq / 5mzt / 6emx

Clinical Trials

Clinical Trials
Not Available

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-MSNot Available
Mass Spectrum (Electron Ionization)MSsplash10-00di-3910000000-f32fccd20ffca8d20545
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available
1H NMR Spectrum1D NMRNot Applicable
13C NMR Spectrum1D NMRNot Applicable

Taxonomy

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
Trihalomethane / Hydrocarbon derivative / Organobromide / Alkyl bromide / Aliphatic acyclic compound
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
one-carbon compound, bromomethanes (CHEBI:38682)

Drug created on June 13, 2005 07:24 / Updated on October 01, 2018 13:29