NAV

Methylisothiazolinone

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

Identification

Generic Name
Methylisothiazolinone
DrugBank Accession Number
DB15884
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 115.15
Monoisotopic: 115.009184959
Chemical Formula
C4H5NOS
Synonyms
  • 2-Methyl-3-isothiazolone
  • 2-Methyl-3(2H)-isothiazolone
  • 2-Methyl-4-isothiazolin-3-one
  • 2-Methyl-4-isothiazoline-3-ketone
  • 2-Methyl-4-isothiazoline-3-one
  • N-Methylisothiazolin-3-one
External IDs
  • Caswell No. 572A
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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

Products

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Mixture Products
NameIngredientsDosageRouteLabellerMarketing StartMarketing EndRegionImage
75% Alcohol WipesMethylisothiazolinone (0.1 mg/100mL) + Benzylamine (0.1 mg/100mL) + Ethanol (75 mL/100mL)ClothTopicalZhejiang Lake Products Co.,Ltd2020-06-09Not applicableUS flag
Alcohol disinfectant wipesMethylisothiazolinone (0.5 g/501) + Benzalkonium chloride (0.5 g/501) + Ethanol (160 mL/501) + Phenoxyethanol (0.5 g/501) + Propylene glycol (0.5 g/501)ClothExtracorporealZhejiang Huanghua Biological Technology Co., Ltd2020-11-26Not applicableUS flag
Alcohol disinfectant wipesMethylisothiazolinone (5.85 mg/801) + Benzalkonium chloride (2.475 g/801) + Ethanol (202.5 mL/801) + Phenoxyethanol (0.44491 g/801) + Propylene glycol (1.98 g/801)ClothTopicalZhejiang Huanghua Biological Technology Co., Ltd2020-11-26Not applicableUS flag
Alcohol disinfectant wipesMethylisothiazolinone (3.65625 mg/501) + Benzalkonium chloride (1.715625 g/501) + Ethanol (126.5625 mL/501) + Phenoxyethanol (0.27806875 g/501) + Propylene glycol (1.2375 g/501)ClothExtracorporealZhejiang Huanghua Biological Technology Co., Ltd2020-11-26Not applicableUS flag
Alcohol disinfectant wipesMethylisothiazolinone (5.85 mg/101) + Benzalkonium chloride (2.475 g/101) + Ethanol (202.5 mL/101) + Phenoxyethanol (0.44491 g/101) + Propylene glycol (1.98 g/101)ClothExtracorporealZhejiang Huanghua Biological Technology Co., Ltd2020-05-212020-05-21US flag

Categories

Drug Categories
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
229D0E1QFA
CAS number
2682-20-4
InChI Key
BEGLCMHJXHIJLR-UHFFFAOYSA-N
InChI
InChI=1S/C4H5NOS/c1-5-4(6)2-3-7-5/h2-3H,1H3
IUPAC Name
2-methyl-2,3-dihydro-1,2-thiazol-3-one
SMILES
CN1SC=CC1=O

References

General References
Not Available
ChemSpider
36393
RxNav
1367166
ChEBI
53620
ChEMBL
CHEMBL1620780
ZINC
ZINC000001849933
Wikipedia
Methylisothiazolinone

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
FormRouteStrength
ClothTopical
PatchTopical
ClothExtracorporeal
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility128.0 mg/mLALOGPS
logP-0.09ALOGPS
logP0.23Chemaxon
logS0.04ALOGPS
pKa (Strongest Basic)-6Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count1Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area20.31 Å2Chemaxon
Rotatable Bond Count0Chemaxon
Refractivity30.51 m3·mol-1Chemaxon
Polarizability10.87 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/MSsplash10-01b9-6900000000-47e0e799584abb0ddef7
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0900000000-cdc7f8e03357c099efe6
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-006x-9100000000-6c473bd1fb03090e16fa
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0bt9-9500000000-6ab21ea1bfc535b69015
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-03du-9000000000-f1afb1a1f40cf5a6b106
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-9000000000-590033d60ad322e6ab31
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]-123.90315
predicted
DeepCCS 1.0 (2019)
[M+H]+126.27948
predicted
DeepCCS 1.0 (2019)
[M+Na]+134.3716
predicted
DeepCCS 1.0 (2019)

Drug created at September 25, 2020 21:40 / Updated at September 26, 2020 00:37