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Identification
Name 2-bromophenol
Accession Number DB04586
Type small molecule
Groups experimental
Description Not Available
Structure Thumb
Download: MOL | SDF | SMILES | InChI
Display: 2D Structure | 3D Structure
Synonyms
2-Bromfenol
Bromophenol
o-bromo-phenol
o-bromophenol
Salts Not Available
Brand names Not Available
Brand mixtures Not Available
Categories Not Available
CAS number 95-56-7
Weight Average: 173.007
Monoisotopic: 171.952377429
Chemical Formula C6H5BrO
InChI Key InChIKey=VADKRMSMGWJZCF-UHFFFAOYSA-N
InChI
InChI=1S/C6H5BrO/c7-5-3-1-2-4-6(5)8/h1-4,8H
Plain Text
IUPAC Name
2-bromophenol
SMILES
OC1=CC=CC=C1Br
Plain Text
Mass Spec show (8.4 KB)
Taxonomy
Kingdom Not Available
Classes Not Available
Substructures Not Available
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 Oral, mouse: LD50 = 652 mg/kg
Affected organisms Not Available
Pathways Not Available
Pharmacoeconomics
Manufacturers Not Available
Packagers Not Available
Dosage forms Not Available
Prices Not Available
Patents Not Available
Properties
State liquid
Experimental Properties
Property Value Source
melting point 5.6 °C PhysProp
boiling point 194.5 °C PhysProp
logP 2.35 HANSCH,C ET AL. (1995)
pKa 8.45 (at 25 °C) KORTUM,G ET AL (1961)
Predicted Properties
Property Value Source
water solubility 7.60e+00 g/l ALOGPS
logP 2.52 ALOGPS
logP 2.44 ChemAxon
logS -1.4 ALOGPS
pKa (strongest acidic) 8.16 ChemAxon
pKa (strongest basic) -6.7 ChemAxon
physiological charge 0 ChemAxon
hydrogen acceptor count 1 ChemAxon
hydrogen donor count 1 ChemAxon
polar surface area 20.23 ChemAxon
rotatable bond count 0 ChemAxon
refractivity 35.66 ChemAxon
polarizability 13.05 ChemAxon
References
Synthesis Reference Not Available
General Reference Not Available
External Links
Resource Link
KEGG Compound C14841 Link_out
PubChem Compound 7244 Link_out
PubChem Substance 46504642 Link_out
HET 2BR Link_out
ATC Codes Not Available
AHFS Codes Not Available
PDB Entries Not Available
FDA label Not Available
MSDS show (72.8 KB)
Interactions
Drug Interactions Not Available
Food Interactions Not Available
Targets

1. Thymidylate synthase

Pharmacological action: unknown

Provides the sole de novo source of dTMP for DNA biosynthesis. This protein also binds to its mRNA thus repressing its own translation

Organism class: bacterial
UniProt ID: P0A884 Link_out
Gene: thyA
Protein Sequence: FASTA
Gene Sequence: FASTA
SNPs: SNPJam Report Link_out
Comments
Drug created on September 11, 2007 11:48 / Updated on February 08, 2013 16:23