2-METHYL-4-ISOTHIAZOLIN-3-ONE CALCIUM CHLORIDE

Details

Stereochemistry	ACHIRAL
Molecular Formula	C4H5NOS.Ca.2Cl
Molecular Weight	226.138
Optical Activity	NONE
Defined Stereocenters	0 / 0
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of 2-METHYL-4-ISOTHIAZOLIN-3-ONE CALCIUM CHLORIDE

Structure Search

SMILES

[Cl-].[Cl-].[Ca++].CN1SC=CC1=O

InChI

InChIKey=ZNUJLBVUZKNDOW-UHFFFAOYSA-L

InChI=1S/C4H5NOS.Ca.2ClH/c1-5-4(6)2-3-7-5;;;/h2-3H,1H3;;2*1H/q;+2;;/p-2

HIDE SMILES / InChI

Molecular Formula	Ca
Molecular Weight	40.078
Charge	2
Count

Stereochemistry	ACHIRAL
Additional Stereochemistry	No
Defined Stereocenters	0 / 0
E/Z Centers	0
Optical Activity	NONE

Molecular Formula	C4H5NOS
Molecular Weight	115.154
Charge	0
Count

Stereochemistry	ACHIRAL
Additional Stereochemistry	No
Defined Stereocenters	0 / 0
E/Z Centers	0
Optical Activity	NONE

Molecular Formula	ClH
Molecular Weight	36.461
Charge	0
Count

Stereochemistry	ACHIRAL
Additional Stereochemistry	No
Defined Stereocenters	0 / 0
E/Z Centers	0
Optical Activity	NONE

Approval Year

PubMed

Title	Date	PubMed
Methylisothiazolinone: dermal and respiratory immune responses in mice.	2015-06-15	25907379
Chemical allergens stimulate human epidermal keratinocytes to produce lymphangiogenic vascular endothelial growth factor.	2015-03-01	25617811
Analysis of isothiazolinone biocides in paper for food packaging by ultra-high-performance liquid chromatography-tandem mass spectrometry.	2010-12	20960358
Moist toilet paper: allergy to the nonhalogenated derivative methylisothiazolinone preservative alone.	2010-10	20956669
Prevalence and cause of methylisothiazolinone contact allergy.	2010-09	20690940
Methylisothiazolinone, an emerging allergen in cosmetics?	2010-08	20629674
Final report of the safety assessment of methylisothiazolinone.	2010-07	20634507
Methylchloroisothiazolinone / methylisothiazolinone and moist wipe dermatitis.	2010-05-15	20492831
Consumer exposure to biocides--identification of relevant sources and evaluation of possible health effects.	2010-02-03	20128903
Concomitant contact allergy to methylchloroisothiazolinone/methylisothiazolinone and formaldehyde-releasing preservatives.	2010-01	20136882
Analyzing cytotoxic effects of selected isothiazol-3-one biocides using the toxic ratio concept and structure-activity relationship considerations.	2009-12	19928874
Identifying the optimal patch test concentration for methylchloroisothiazolinone and methylisothiazolinone.	2009-05	19397621
Mechanistic assessment of peptide reactivity assay to predict skin allergens with Kathon CG isothiazolinones.	2009-04	19444925
[Allergic contact dermatitis to cosmetics].	2009-03-10	19268112
Role of intracellular calcium and S-glutathionylation in cell death induced by a mixture of isothiazolinones in HL60 cells.	2009-03	19118583
[Facial allergic contact dermatitis. Data from the IVDK and review of literature].	2009-01	19099269
Analysis of allergens in metalworking fluids.	2008-11	18976375
Alkalization of wall paint prevents airborne contact dermatitis in patients with sensitization to isothiazolinones.	2008-08	18759890
Structure-activity relationships for the impact of selected isothiazol-3-one biocides on glutathione metabolism and glutathione reductase of the human liver cell line Hep G2.	2008-04-18	18313196
The impact of meteorological conditions on patch test results with 12 standard series allergens (fragrances, biocides, topical ingredients).	2008-04	18284398
Disruption of FAK signaling: a side mechanism in cytotoxicity.	2008-03-12	18215454
Cross-reactivity between methylchloroisothiazolinone/methylisothiazolinone, methylisothiazolinone, and other isothiazolinones in workers at a plant producing binders for paints and glues.	2008-01	18154567
Quantitative relationships between patch test reactivity and use test reactivity: an overview.	2008	18988092
Antifungal activities of bronopol and 2-methyl-4-isothiazolin-3-one (MT) against saprolegnia.	2007-12	18198720
Analysis of isothiazolinones in environmental waters by gas chromatography-mass spectrometry.	2007-09-14	17681349
'Dermatologically tested' baby toilet tissues: a cause of allergic contact dermatitis in adults.	2007-08	17627648
Preservatives sensitivity in Israel: a 10-year overview (1995-2004).	2006-10	16958921
An evaluation of dose/unit area and time as key factors influencing the elicitation capacity of methylchloroisothiazolinone/methylisothiazolinone (MCI/MI) in MCI/MI-allergic patients.	2006-09	16918615
Contact dermatitis from methylisothiazolinone in a paint factory.	2006-06	16787453
Methylisothiazolinone, a neurotoxic biocide, disrupts the association of SRC family tyrosine kinases with focal adhesion kinase in developing cortical neurons.	2006-06	16547166
A sensitive radioimmunoassay of insulin autoantibody: reduction of non-specific binding of [125I]insulin.	2006-03	16406489
GSH depletion, protein S-glutathionylation and mitochondrial transmembrane potential hyperpolarization are early events in initiation of cell death induced by a mixture of isothiazolinones in HL60 cells.	2006-02	16458373
From experiment to theory: molecular orbital parameters to interpret the skin sensitization potential of 5-chloro-2-methylisothiazol-3-one and 2-methylisothiazol-3-one.	2005-02	15720139
Occupational contact allergy and dermatitis from methylisothiazolinone after contact with wallcovering glue and after a chemical burn from a biocide.	2004-12	15842065
Separation of preservatives in cosmetic products by micellar electrokinetic chromatography.	2004-12	15636528
Covalent binding of the 13C-labeled skin sensitizers 5-chloro-2-methylisothiazol-3-one (MCI) and 2-methylisothiazol-3-one (MI) to a model peptide and glutathione.	2004-01-19	14698160
[Allergy to cosmetics. II. Preservatives].	2004	15493505
Methylisothiazolinones elicit increased production of both T helper (Th)1- and Th2-like cytokines by peripheral blood mononuclear cells from contact allergic individuals.	2003-12	14674894
Contact sensitization to 5-chloro-2-methyl-4-isothiazolin-3-one and 2-methyl-4-isothiazolin-3-one in children.	2003-10	14996074
Co-existing sensitivity to metronidazole and isothiazolinone.	2003-09	12950340
Involvement of oxidative stress in apoptosis induced by a mixture of isothiazolinones in normal human keratinocytes.	2003-08	12880425
Studies of chemical selectivity of hapten, reactivity, and skin sensitization potency. 3. Synthesis and studies on the reactivity toward model nucleophiles of the 13C-labeled skin sensitizers, 5-chloro-2-methylisothiazol-3-one (MCI) and 2-methylisothiazol-3-one (MI).	2003-05	12755592
Coupling of contact sensitizers to thiol groups is a key event for the activation of monocytes and monocyte-derived dendritic cells.	2003-02	12542528
Patch test sensitization to methylchloroisothiazolinone + methylisothiazolinone and 4,4'-diaminodiphenylmethane.	2003-01	12641579
In vitro neurotoxicity of methylisothiazolinone, a commonly used industrial and household biocide, proceeds via a zinc and extracellular signal-regulated kinase mitogen-activated protein kinase-dependent pathway.	2002-09-01	12196562
Monitoring levels of preservative sensitivity in Europe. A 10-year overview (1991-2000).	2002-04	12081698
In vitro induction of apoptosis vs. necrosis by widely used preservatives: 2-phenoxyethanol, a mixture of isothiazolinones, imidazolidinyl urea and 1,2-pentanediol.	2002-02-01	11853695
Occupational allergic contact dermatitis from methylchloroisothiazolinone and methylisothiazolinone (MCI/MI) in a silicone-emulsion lock lubricant.	2001-04	11260242

Patents

Substance Class	Chemical Created by `admin` on `Mon Mar 31 19:32:50 GMT 2025` Edited by `admin` on `Mon Mar 31 19:32:50 GMT 2025`
Record UNII	VHI00378X9
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

2-METHYL-4-ISOTHIAZOLIN-3-ONE CALCIUM CHLORIDE

Systematic Name

English

MICROBIOCIDE 886

Preferred Name

English

RH-651 CALCIUM CHLORIDE

Code

English

RH-30

Code

English

CALCIUM, DICHLORO(2-METHYL-3(2H)-ISOTHIAZOLONE-O)-

Systematic Name

English

Classification Tree Code System Code

EPA PESTICIDE CODE

107102