NAV

2,4,6-Tribromophenol

Identification

Generic Name
2,4,6-Tribromophenol
DrugBank Accession Number
DB02417
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 330.799
Monoisotopic: 327.773402659
Chemical Formula
C6H3Br3O
Synonyms
Not Available
External IDs
  • NSC-2136
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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 p-bromophenols. These are bromophenols carrying a iodine at the C4 position of the benzene ring.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Phenols
Sub Class
Halophenols
Direct Parent
P-bromophenols
Alternative Parents
O-bromophenols / Bromobenzenes / Aryl bromides / Organooxygen compounds / Organobromides / Hydrocarbon derivatives
Substituents
2-bromophenol / 4-bromophenol / Aromatic homomonocyclic compound / Aryl bromide / Aryl halide / Bromobenzene / Halobenzene / Hydrocarbon derivative / Monocyclic benzene moiety / Organic oxygen compound
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
bromophenol (CHEBI:47696)
Affected organisms
Not Available

Chemical Identifiers

UNII
YS6K3EU393
CAS number
118-79-6
InChI Key
BSWWXRFVMJHFBN-UHFFFAOYSA-N
InChI
InChI=1S/C6H3Br3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H
IUPAC Name
2,4,6-tribromophenol
SMILES
OC1=C(Br)C=C(Br)C=C1Br

References

General References
Not Available
Human Metabolome Database
HMDB0029642
KEGG Compound
C14454
PubChem Compound
1483
PubChem Substance
46508747
ChemSpider
1438
ChEBI
47696
ChEMBL
CHEMBL220087
ZINC
ZINC000000388234
PDBe Ligand
TBP
Wikipedia
2,4,6-Tribromophenol
PDB Entries
1e5a / 4fh6 / 4fh7 / 4ilz / 5m2g

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
PropertyValueSource
melting point (°C)95.5 °CPhysProp
boiling point (°C)286 °CPhysProp
water solubility70 mg/L (at 15 °C)YALKOWSKY,SH & DANNENFELSER,RM (1992)
logP4.13HANSCH,C ET AL. (1995)
pKa6.8 (at 25 °C)SERJEANT,EP & DEMPSEY,B (1979)
Predicted Properties
PropertyValueSource
Water Solubility0.0545 mg/mLALOGPS
logP4.2ALOGPS
logP3.98Chemaxon
logS-3.8ALOGPS
pKa (Strongest Acidic)6.34Chemaxon
pKa (Strongest Basic)-7.7Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count1Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area20.23 Å2Chemaxon
Rotatable Bond Count0Chemaxon
Refractivity50.91 m3·mol-1Chemaxon
Polarizability19.92 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9903
Blood Brain Barrier+0.9585
Caco-2 permeable+0.8828
P-glycoprotein substrateNon-substrate0.8084
P-glycoprotein inhibitor INon-inhibitor0.964
P-glycoprotein inhibitor IINon-inhibitor0.9892
Renal organic cation transporterNon-inhibitor0.8667
CYP450 2C9 substrateNon-substrate0.8179
CYP450 2D6 substrateNon-substrate0.8231
CYP450 3A4 substrateNon-substrate0.7125
CYP450 1A2 substrateInhibitor0.8452
CYP450 2C9 inhibitorInhibitor0.5
CYP450 2D6 inhibitorNon-inhibitor0.9386
CYP450 2C19 inhibitorInhibitor0.5634
CYP450 3A4 inhibitorNon-inhibitor0.8567
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.6483
Ames testNon AMES toxic0.9486
CarcinogenicityNon-carcinogens0.805
BiodegradationNot ready biodegradable0.8098
Rat acute toxicity2.5362 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8638
hERG inhibition (predictor II)Non-inhibitor0.9353
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-MSsplash10-0059-0119000000-1a9e2f72fef4a0ac8111
GC-MS Spectrum - EI-BGC-MSsplash10-0059-3329000000-8507237252f6c68a3e56
Mass Spectrum (Electron Ionization)MSsplash10-01q9-9318000000-c2e1e322c2756de014c5
LC-MS/MS Spectrum - LC-ESI-QFT , negativeLC-MS/MSsplash10-004i-0009000000-d4bc5a4018393fbac0dd
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-0009000000-18b47e1fce6f71debbf4
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-0009000000-b6e1818d522d0e84d887
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0009000000-c1993ae52aa19a612cd5
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0009000000-8087010c0e0012bab52d
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00te-0893000000-62f29e9af390eb607231
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-3309000000-08ff44c6a23a4e158871
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]-118.9451822
predicted
DarkChem Lite v0.1.0
[M-H]-118.9762822
predicted
DarkChem Lite v0.1.0
[M-H]-119.0246822
predicted
DarkChem Lite v0.1.0
[M-H]-126.67201
predicted
DeepCCS 1.0 (2019)
[M+H]+119.5677822
predicted
DarkChem Lite v0.1.0
[M+H]+119.7351822
predicted
DarkChem Lite v0.1.0
[M+H]+119.9046822
predicted
DarkChem Lite v0.1.0
[M+H]+130.49963
predicted
DeepCCS 1.0 (2019)
[M+Na]+119.2428822
predicted
DarkChem Lite v0.1.0
[M+Na]+119.0965822
predicted
DarkChem Lite v0.1.0
[M+Na]+119.1846822
predicted
DarkChem Lite v0.1.0
[M+Na]+139.5509
predicted
DeepCCS 1.0 (2019)

Carriers

Details1. Transthyretin
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Identical protein binding
Specific Function
Thyroid hormone-binding protein. Probably transports thyroxine from the bloodstream to the brain.
Gene Name
TTR
Uniprot ID
P02766
Uniprot Name
Transthyretin
Molecular Weight
15886.88 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  2. 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]

Drug created at June 13, 2005 13:24 / Updated at July 02, 2020 13:16