Search Result : Detailed Informations

Low Mol Weight Allergen Name CAS# CID
Saccharin calcium 6381-91-5 22879
Structure Other Information
Canonical SMILES C1=CC=C2C(=C1)C(=NS2(=O)=O)[O-].C1=CC=C2C(=C1)C(=NS2(=O)=O)[O-].O.[Ca+2]
Iso SMILES C1=CC=C2C(=C1)C(=NS2(=O)=O)[O-].C1=CC=C2C(=C1)C(=NS2(=O)=O)[O-].O.[Ca+2]
InChI InChI=1S/2C7H5NO3S.Ca.H2O/c2*9-7-5-3-1-2-4-6(5)12(10,11)8-7;;/h2*1-4H,(H,8,9);;1H2/q;;+2;/p-2
InChI Key MQRKKLAGBPVXCD-UHFFFAOYSA-L
Formula C14H10CaN2O7S2
Mol Weight 422.446
XlogP3 0
Charge 0

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Synonyms Information
CAS Name calcium 1,1-dioxo-1,2-benzothiazol-3-olate hydrate
IUPAC Name calcium 1,1-dioxo-1,2-benzothiazol-3-olate hydrate
Openeye Name calcium 1,1-dioxo-1,2-benzothiazol-3-olate hydrate
Systematic Name calcium 1,1-bis(oxidanylidene)-1,2-benzothiazol-3-olate hydrate
Tratitional Name calcium 1,1-bis(oxidanylidene)-1,2-benzothiazol-3-olate hydrate