2-Chlorophenol

Identification

Name
2-Chlorophenol
Accession Number
DB03110  (EXPT00108)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
UNII
K9KAV4K6BN
CAS number
Not Available
Weight
Average: 128.556
Monoisotopic: 128.002892489
Chemical Formula
C6H5ClO
InChI Key
ISPYQTSUDJAMAB-UHFFFAOYSA-N
InChI
InChI=1S/C6H5ClO/c7-5-3-1-2-4-6(5)8/h1-4,8H
IUPAC Name
2-chlorophenol
SMILES
OC1=CC=CC=C1Cl

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UMitogen-activated protein kinase 14Not AvailableHuman
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
KEGG Compound
C14219
PubChem Compound
7245
PubChem Substance
46508177
ChemSpider
13837686
BindingDB
36301
ChEBI
47083
ChEMBL
CHEMBL108877
HET
2CH
PDB Entries
1wbo / 4qor

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 Solubility14.8 mg/mLALOGPS
logP2.4ALOGPS
logP2.27ChemAxon
logS-0.94ALOGPS
pKa (Strongest Acidic)7.97ChemAxon
pKa (Strongest Basic)-6.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity32.84 m3·mol-1ChemAxon
Polarizability11.93 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9932
Blood Brain Barrier+0.9643
Caco-2 permeable+0.8943
P-glycoprotein substrateNon-substrate0.8164
P-glycoprotein inhibitor INon-inhibitor0.9782
P-glycoprotein inhibitor IINon-inhibitor0.9941
Renal organic cation transporterNon-inhibitor0.8694
CYP450 2C9 substrateNon-substrate0.7834
CYP450 2D6 substrateNon-substrate0.832
CYP450 3A4 substrateNon-substrate0.6716
CYP450 1A2 substrateInhibitor0.8447
CYP450 2C9 inhibitorNon-inhibitor0.656
CYP450 2D6 inhibitorNon-inhibitor0.9307
CYP450 2C19 inhibitorInhibitor0.521
CYP450 3A4 inhibitorNon-inhibitor0.8866
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.6737
Ames testNon AMES toxic0.9306
CarcinogenicityNon-carcinogens0.7562
BiodegradationNot ready biodegradable0.8276
Rat acute toxicity2.4130 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8043
hERG inhibition (predictor II)Non-inhibitor0.9426
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
GC-MS Spectrum - EI-BGC-MSsplash10-01t9-9600000000-1d4acee3d22a14a5db15
GC-MS Spectrum - EI-BGC-MSsplash10-01t9-9600000000-edc951b535cd8797ecb0
GC-MS Spectrum - EI-BGC-MSsplash10-01t9-9600000000-36ba32f2c81fdba5c49c
Mass Spectrum (Electron Ionization)MSsplash10-01t9-9500000000-f4ad7c462f1461f5237d
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 o-chlorophenols. These are chlorophenols 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-chlorophenols
Alternative Parents
Chlorobenzenes / 1-hydroxy-4-unsubstituted benzenoids / 1-hydroxy-2-unsubstituted benzenoids / Aryl chlorides / Organooxygen compounds / Organochlorides / Hydrocarbon derivatives
Substituents
2-chlorophenol / 1-hydroxy-4-unsubstituted benzenoid / 1-hydroxy-2-unsubstituted benzenoid / Halobenzene / Chlorobenzene / Monocyclic benzene moiety / Aryl halide / Aryl chloride / Organic oxygen compound / Hydrocarbon derivative
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
2-halophenol, monochlorophenol (CHEBI:47083) / a chloroaromatic compound (CPD-10866)

Targets

Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Protein serine/threonine kinase activity
Specific Function
Serine/threonine kinase which acts as an essential component of the MAP kinase signal transduction pathway. MAPK14 is one of the four p38 MAPKs which play an important role in the cascades of cellu...
Gene Name
MAPK14
Uniprot ID
Q16539
Uniprot Name
Mitogen-activated protein kinase 14
Molecular Weight
41292.885 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 December 01, 2017 15:08