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

/static/temp/default.svg Search structure
Keyword(s): Food Contact Chemicals
Molecule Category Free-form
UNII VHI00378X9
EPA CompTox DTXSID70897186

Structure

InChI Key ZNUJLBVUZKNDOW-UHFFFAOYSA-L
Smiles CN1SC=CC1=[O]/[Ca++]([Cl-])[Cl-]
InChI
InChI=1S/C4H5NOS.Ca.2ClH/c1-5-4(6)2-3-7-5;;;/h2-3H,1H3;;2*1H/q;+2;;/p-2

Physicochemical Descriptors

Property Name Value
Molecular Formula C4H5CaCl2NOS
Molecular Weight 224.91
AlogP -5.93
Hydrogen Bond Acceptor 3.0
Polar Surface Area 22.0
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 57373-20-3
NORMAN SUSDAT
FDA SRS VHI00378X9
CONTENTS