HEXACALCIUM HEXAOXOTRIS[SULPHATO(2-)]DIALUMINATE(12-)

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Keyword(s): Plastic additives ; Food Contact Chemicals
Molecule Category Salt-form
EPA CompTox DTXSID00893151

Structure

InChI Key UVVXCQIXXJDZID-UHFFFAOYSA-H
Smiles [Al+3].[Al+3].O=[Ca].O=[Ca].O=[Ca].O=[Ca].O=[Ca].O=[Ca].[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O
InChI
InChI=1S/2Al.6Ca.3H2O4S.6O/c;;;;;;;;3*1-5(2,3)4;;;;;;/h;;;;;;;;3*(H2,1,2,3,4);;;;;;/q2*+3;;;;;;;;;;;;;;;/p-6

Physicochemical Descriptors

Property Name Value
Molecular Formula Al2Ca6O18S3
Molecular Weight 677.56
AlogP -7.77
Hydrogen Bond Acceptor 12.0
Polar Surface Area 411.78
Heavy Atoms 29.0

Cross References

Resources Reference
CAS NUMBER 12004-14-7
NORMAN SUSDAT
CONTENTS