1.0 2010-04-08 22:08:23 UTC 2025-11-18 23:15:01 UTC FDB009061 Calcium phytate It is used as a food additive . Calcium fytate Hexacalcium phytate Inositol hexaphosphate calcium salt C6H6Ca6O24P6 888.408 887.543017122 hexacalcium (1r,2R,3S,4s,5R,6S)-2,3,4,5,6-pentakis(phosphonatooxy)cyclohexyl phosphate hexacalcium (1r,2R,3S,4s,5R,6S)-2,3,4,5,6-pentakis(phosphonatooxy)cyclohexyl phosphate 7776-28-5 [Ca++].[Ca++].[Ca++].[Ca++].[Ca++].[Ca++].[O-]P([O-])(=O)O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@@H]1OP([O-])([O-])=O InChI=1S/C6H18O24P6.6Ca/c7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15;;;;;;/h1-6H,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24);;;;;;/q;6*+2/p-12/t1-,2-,3-,4+,5-,6-;;;;;; WPEXVRDUEAJUGY-BQYPOXACSA-B belongs to the class of organic compounds known as inositol phosphates. Inositol phosphates are compounds containing a phosphate group attached to an inositol (or cyclohexanehexol) moiety. Inositol phosphates Organic compounds Organic oxygen compounds Organooxygen compounds Alcohols and polyols Aliphatic homomonocyclic compounds Alkyl phosphates Hydrocarbon derivatives Organic calcium salts Organic oxides Aliphatic homomonocyclic compound Alkyl phosphate Hydrocarbon derivative Inositol phosphate Organic calcium salt Organic oxide Organic phosphoric acid derivative Organic salt Phosphoric acid ester logp 3.33 ALOGPS logs -2.02 ALOGPS solubility 1.15e+01 g/l ALOGPS logp -4.5 ChemAxon pka_strongest_acidic 0.14 ChemAxon iupac hexacalcium (1r,2R,3S,4s,5R,6S)-2,3,4,5,6-pentakis(phosphonatooxy)cyclohexyl phosphate ChemAxon average_mass 888.408 ChemAxon mono_mass 887.543017122 ChemAxon smiles [Ca++].[Ca++].[Ca++].[Ca++].[Ca++].[Ca++].[O-]P([O-])(=O)O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@@H]1OP([O-])([O-])=O ChemAxon formula C6H6Ca6O24P6 ChemAxon inchi InChI=1S/C6H18O24P6.6Ca/c7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15;;;;;;/h1-6H,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24);;;;;;/q;6*+2/p-12/t1-,2-,3-,4+,5-,6-;;;;;; ChemAxon inchikey WPEXVRDUEAJUGY-BQYPOXACSA-B ChemAxon polar_surface_area 434.52 ChemAxon refractivity 87.55 ChemAxon polarizability 39.62 ChemAxon rotatable_bond_count 12 ChemAxon acceptor_count 18 ChemAxon donor_count 0 ChemAxon physiological_charge -12 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 1284673 Specdb::MsMs 1284674 Specdb::MsMs 1284675 Specdb::MsMs 1399492 Specdb::MsMs 1399493 Specdb::MsMs 1399494