o-Bromophenol

Identification

Generic Name
o-Bromophenol
DrugBank Accession Number
DB04586
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 173.007
Monoisotopic: 171.952377429
Chemical Formula
C6H5BrO
Synonyms
  • 2-Bromfenol
  • 2-Bromophenol
  • o-Bromophenol
External IDs
  • NSC-6970

Pharmacology

Indication

Not Available

Pharmacology
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Contraindications & Blackbox Warnings
Contraindications
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UThymidylate synthaseNot AvailableEscherichia coli (strain K12)
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
Medicalerrors
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Toxicity

Oral, mouse: LD50 = 652 mg/kg

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 o-bromophenols. These are bromophenols carrying a iodine at the C2 position of the benzene ring.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Phenols
Sub Class
Halophenols
Direct Parent
O-bromophenols
Alternative Parents
Bromobenzenes / 1-hydroxy-4-unsubstituted benzenoids / 1-hydroxy-2-unsubstituted benzenoids / Aryl bromides / Organooxygen compounds / Organobromides / Hydrocarbon derivatives
Substituents
1-hydroxy-2-unsubstituted benzenoid / 1-hydroxy-4-unsubstituted benzenoid / 2-bromophenol / Aromatic homomonocyclic compound / Aryl bromide / Aryl halide / Bromobenzene / Halobenzene / Hydrocarbon derivative / Monocyclic benzene moiety
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
A0UB206YF0
CAS number
95-56-7
InChI Key
VADKRMSMGWJZCF-UHFFFAOYSA-N
InChI
InChI=1S/C6H5BrO/c7-5-3-1-2-4-6(5)8/h1-4,8H
IUPAC Name
2-bromophenol
SMILES
OC1=CC=CC=C1Br

References

General References
Not Available
Human Metabolome Database
HMDB0032059
KEGG Compound
C14841
PubChem Compound
7244
PubChem Substance
46504642
ChemSpider
6974
BindingDB
50150783
ChEBI
34264
ChEMBL
CHEMBL186007
ZINC
ZINC000000388200
PDBe Ligand
2BR
PDB Entries
2a9w
MSDS
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Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Liquid
Experimental Properties
PropertyValueSource
melting point (°C)5.6 °CPhysProp
boiling point (°C)194.5 °CPhysProp
logP2.35HANSCH,C ET AL. (1995)
pKa8.45 (at 25 °C)KORTUM,G ET AL (1961)
Predicted Properties
PropertyValueSource
Water Solubility7.6 mg/mLALOGPS
logP2.52ALOGPS
logP2.44ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)8.16ChemAxon
pKa (Strongest Basic)-6.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity35.66 m3·mol-1ChemAxon
Polarizability13.05 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)
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Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
GC-MS Spectrum - EI-BGC-MSsplash10-00di-9600000000-6c8d91ec2d8cd63d450f
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

Targets

Drugtargets
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Kind
Protein
Organism
Escherichia coli (strain K12)
Pharmacological action
Unknown
General Function
Thymidylate synthase activity
Specific Function
Provides the sole de novo source of dTMP for DNA biosynthesis. This protein also binds to its mRNA thus repressing its own translation.
Gene Name
thyA
Uniprot ID
P0A884
Uniprot Name
Thymidylate synthase
Molecular Weight
30479.475 Da

Drug created on September 11, 2007 17:48 / Updated on January 07, 2021 03:11