NAV

Chlorocresol

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Generic Name
Chlorocresol
DrugBank Accession Number
DB16864
Background

Not Available

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 142.58
Monoisotopic: 142.0185425
Chemical Formula
C7H7ClO
Synonyms
  • 3-Methyl-4-chlorophenol
  • 4-Chloro-3-methyl phenol
  • Chlorocresol
  • p-Chloro-m-cresol
External IDs
  • NSC-4166
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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
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

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
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
36W53O7109
CAS number
59-50-7
InChI Key
CFKMVGJGLGKFKI-UHFFFAOYSA-N
InChI
InChI=1S/C7H7ClO/c1-5-4-6(9)2-3-7(5)8/h2-4,9H,1H3
IUPAC Name
4-chloro-3-methylphenol
SMILES
CC1=CC(O)=CC=C1Cl

References

General References
Not Available
Human Metabolome Database
HMDB0246386
KEGG Compound
C14331
ChemSpider
21106018
BindingDB
50527069
RxNav
20823
ChEBI
34395
ChEMBL
CHEMBL1230222
ZINC
ZINC000000001124
PharmGKB
PA166122627
PDBe Ligand
43M
Wikipedia
Chlorocresol
PDB Entries
2p7a

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

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

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility3.93 mg/mLALOGPS
logP2.74ALOGPS
logP2.79Chemaxon
logS-1.6ALOGPS
pKa (Strongest Acidic)9.08Chemaxon
pKa (Strongest Basic)-6.3Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count1Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area20.23 Å2Chemaxon
Rotatable Bond Count0Chemaxon
Refractivity37.88 m3·mol-1Chemaxon
Polarizability14.03 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0900000000-1d02c190cdfbe53ceeec
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0900000000-cdf3004a9560cbee7bb4
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-5900000000-2c3432955288f8f891f4
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-2900000000-7bbd9d57dfb2d1032c4d
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00os-9100000000-8fa30f2a0775eb00ac54
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001l-9100000000-40a0132f9308131f7d6d
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]-119.9165415
predicted
DarkChem Lite v0.1.0
[M-H]-119.8005415
predicted
DarkChem Lite v0.1.0
[M-H]-124.7673
predicted
DeepCCS 1.0 (2019)
[M+H]+121.1123415
predicted
DarkChem Lite v0.1.0
[M+H]+120.8518415
predicted
DarkChem Lite v0.1.0
[M+H]+127.142685
predicted
DeepCCS 1.0 (2019)
[M+Na]+120.2033415
predicted
DarkChem Lite v0.1.0
[M+Na]+119.9804415
predicted
DarkChem Lite v0.1.0
[M+Na]+136.03835
predicted
DeepCCS 1.0 (2019)

Drug created at July 26, 2022 15:41 / Updated at December 01, 2022 11:31