2-chloro-4,5-dimethylphenol

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

Identification

Generic Name
2-chloro-4,5-dimethylphenol
DrugBank Accession Number
DB15658
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 156.61
Monoisotopic: 156.0341926
Chemical Formula
C8H9ClO
Synonyms
  • 2-Chloro-4,5-dimethylphenol
  • 2-Chloro-4,5-xylenol
  • 3,4-Dimethyl-6-chlorophenol
  • 6-Chloro-3,4-xylenol
  • Banol phenol

Pharmacology

Indication

Not Available

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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

Products

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Over the Counter Products
NameDosageStrengthRouteLabellerMarketing StartMarketing EndRegionImage
Antibacterial Hand SanitizerLiquid1.5 mg/500mLExtracorporealWuxi Yongning Daily Chemical Factory2020-03-29Not applicableUS flag
Unapproved/Other Products
NameIngredientsDosageRouteLabellerMarketing StartMarketing EndRegionImage
Antibacterial Hand Sanitizer2-chloro-4,5-dimethylphenol (1.5 mg/500mL)LiquidExtracorporealWuxi Yongning Daily Chemical Factory2020-03-29Not applicableUS flag

Categories

Drug Categories
Not Available
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
601F79M480
CAS number
1124-04-5
InChI Key
PSOJLBXHRBFLLQ-UHFFFAOYSA-N
InChI
InChI=1S/C8H9ClO/c1-5-3-7(9)8(10)4-6(5)2/h3-4,10H,1-2H3
IUPAC Name
2-chloro-4,5-dimethylphenol
SMILES
CC1=CC(O)=C(Cl)C=C1C

References

General References
Not Available
ChemSpider
63919
RxNav
2286250
ChEMBL
CHEMBL3183654
ZINC
ZINC000000404321

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
FormRouteStrength
LiquidExtracorporeal1.5 mg/500mL
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.646 mg/mLALOGPS
logP3.19ALOGPS
logP3.3Chemaxon
logS-2.4ALOGPS
pKa (Strongest Acidic)8.41Chemaxon
pKa (Strongest Basic)-6.7Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count1Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area20.23 Å2Chemaxon
Rotatable Bond Count0Chemaxon
Refractivity42.93 m3·mol-1Chemaxon
Polarizability16.13 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/MSsplash10-0a4r-0900000000-abd25438023c2d43c83b
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a59-6900000000-89334900f9f1ce377754
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9000000000-913054e2d17cfd2062b7
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-002u-3900000000-f86b63df394332f28093
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9000000000-3c3161ad889ee8d2b7f6
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0v03-9200000000-cc25d86a6db18e9c352c
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]-126.2382616
predicted
DarkChem Lite v0.1.0
[M-H]-128.23656
predicted
DeepCCS 1.0 (2019)
[M+H]+127.1489616
predicted
DarkChem Lite v0.1.0
[M+H]+131.61424
predicted
DeepCCS 1.0 (2019)
[M+Na]+126.4618616
predicted
DarkChem Lite v0.1.0
[M+Na]+140.75868
predicted
DeepCCS 1.0 (2019)

Drug created at April 03, 2020 14:59 / Updated at June 12, 2020 16:53