2,4,6-Tribromophenol

Identification

Name
2,4,6-Tribromophenol
Accession Number
DB02417  (EXPT03018)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
External IDs
NSC-2136
Categories
UNII
YS6K3EU393
CAS number
118-79-6
Weight
Average: 330.799
Monoisotopic: 327.773402659
Chemical Formula
C6H3Br3O
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

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
HMDB0029642
KEGG Compound
C14454
PubChem Compound
1483
PubChem Substance
46508747
ChemSpider
1438
ChEBI
47696
ChEMBL
CHEMBL220087
HET
TBP
Wikipedia
2,4,6-Tribromophenol
PDB Entries
1e5a / 4fh6 / 4fh7 / 4ilz / 5m2g

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
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-MSNot Available
GC-MS Spectrum - EI-BGC-MSsplash10-0059-3329000000-8507237252f6c68a3e56
Mass Spectrum (Electron Ionization)MSsplash10-01q9-9318000000-c2e1e322c2756de014c5
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
LC-MS/MS Spectrum - LC-ESI-QFT , negativeLC-MS/MSsplash10-004i-0009000000-d4bc5a4018393fbac0dd
1H NMR Spectrum1D NMRNot Applicable
13C NMR Spectrum1D NMRNot Applicable

Taxonomy

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
4-bromophenol / 2-bromophenol / Halobenzene / Bromobenzene / Monocyclic benzene moiety / Aryl halide / Aryl bromide / Organic oxygen compound / Hydrocarbon derivative / Organooxygen compound
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
bromophenol (CHEBI:47696)

Carriers

Kind
Protein
Organism
Human
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. [PubMed:17139284]
  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. [PubMed:17016423]

Drug created on June 13, 2005 07:24 / Updated on November 02, 2018 05:17