NAV

3-Chlorophenol

Identification

Generic Name
3-Chlorophenol
DrugBank Accession Number
DB01957
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 128.556
Monoisotopic: 128.002892489
Chemical Formula
C6H5ClO
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
ULysozymeNot AvailableEnterobacteria phage T4
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 m-chlorophenols. These are chlorophenols carrying a iodine at the C3 position of the benzene ring.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Phenols
Sub Class
Halophenols
Direct Parent
M-chlorophenols
Alternative Parents
Chlorobenzenes / 1-hydroxy-4-unsubstituted benzenoids / 1-hydroxy-2-unsubstituted benzenoids / Aryl chlorides / Organooxygen compounds / Organochlorides / Hydrocarbon derivatives
Substituents
1-hydroxy-2-unsubstituted benzenoid / 1-hydroxy-4-unsubstituted benzenoid / 3-chlorophenol / Aromatic homomonocyclic compound / Aryl chloride / Aryl halide / Chlorobenzene / Halobenzene / Hydrocarbon derivative / Monocyclic benzene moiety
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
monochlorophenol (CHEBI:38855) / a chloroaromatic compound (CPD-10868)
Affected organisms
Not Available

Chemical Identifiers

UNII
Z2Z7M2FTAD
CAS number
108-43-0
InChI Key
HORNXRXVQWOLPJ-UHFFFAOYSA-N
InChI
InChI=1S/C6H5ClO/c7-5-2-1-3-6(8)4-5/h1-4,8H
IUPAC Name
3-chlorophenol
SMILES
OC1=CC=CC(Cl)=C1

References

General References
Not Available
KEGG Compound
C14270
PubChem Compound
7933
PubChem Substance
46507192
ChemSpider
13875432
BindingDB
50167952
ChEBI
38855
ChEMBL
CHEMBL41172
ZINC
ZINC000000404329
PDBe Ligand
3CH
Wikipedia
3-Chlorophenol
PDB Entries
1li3 / 5kbh / 5m8y

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)32.6 °CPhysProp
boiling point (°C)214 °CPhysProp
water solubility2.6E+004 mg/L (at 20 °C)VERSCHUEREN,K (1977) @2ND
logP2.50HANSCH,C ET AL. (1995)
pKa9.12SERJEANT,EP & DEMPSEY,B (1979)
Predicted Properties
PropertyValueSource
Water Solubility14.6 mg/mLALOGPS
logP2.35ALOGPS
logP2.27Chemaxon
logS-0.94ALOGPS
pKa (Strongest Acidic)8.79Chemaxon
pKa (Strongest Basic)-6.3Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count1Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area20.23 Å2Chemaxon
Rotatable Bond Count0Chemaxon
Refractivity32.84 m3·mol-1Chemaxon
Polarizability12 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9937
Blood Brain Barrier+0.9474
Caco-2 permeable+0.8808
P-glycoprotein substrateNon-substrate0.8201
P-glycoprotein inhibitor INon-inhibitor0.9852
P-glycoprotein inhibitor IINon-inhibitor0.9914
Renal organic cation transporterNon-inhibitor0.8681
CYP450 2C9 substrateNon-substrate0.7969
CYP450 2D6 substrateNon-substrate0.8838
CYP450 3A4 substrateNon-substrate0.6798
CYP450 1A2 substrateInhibitor0.7071
CYP450 2C9 inhibitorNon-inhibitor0.8593
CYP450 2D6 inhibitorNon-inhibitor0.9385
CYP450 2C19 inhibitorNon-inhibitor0.5475
CYP450 3A4 inhibitorNon-inhibitor0.8865
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.825
Ames testNon AMES toxic0.9291
CarcinogenicityNon-carcinogens0.6993
BiodegradationNot ready biodegradable0.7807
Rat acute toxicity2.3215 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8
hERG inhibition (predictor II)Non-inhibitor0.9549
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-MSsplash10-004i-7900000000-14ad7674ba33dd1838a4
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-0900000000-4e63f506642a2e1c7d48
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0900000000-ad579b84c905ee5b4fc4
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0fvi-8900000000-2ccfcfeec598af00e75a
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0900000000-0e3238d24cddee9c3332
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-014l-9000000000-101f3c75a5601ba9dca9
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0wmi-9000000000-a958c017c8fad4fa9bc4
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]-117.72337
predicted
DeepCCS 1.0 (2019)
[M+H]+120.94502
predicted
DeepCCS 1.0 (2019)
[M+Na]+129.51051
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Lysozyme
Kind
Protein
Organism
Enterobacteria phage T4
Pharmacological action
Unknown
General Function
Lysozyme activity
Specific Function
Endolysin with lysozyme activity that degrades host peptidoglycans and participates with the holin and spanin proteins in the sequential events which lead to the programmed host cell lysis releasin...
Gene Name
E
Uniprot ID
P00720
Uniprot Name
Endolysin
Molecular Weight
18691.385 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 June 12, 2020 16:52