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Phytic acid zinc salt (1:2)

PubChem CID
138393962
Structure
Phytic acid zinc salt (1:2)_small.png
Molecular Formula
Synonyms
  • UNII-CQP897CO3I
  • CQP897CO3I
  • Phytic acid zinc salt (1:2)
  • Myo-inositol, hexakis(dihydrogen phosphate), zinc salt (1:2)
  • Myo-inositol, 1,2,3,4,5,6-hexakis(dihydrogen phosphate), zinc salt (1:2)
Molecular Weight
721.4 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Parent Compound
Dates
  • Create:
    2019-06-20
  • Modify:
    2025-01-25

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Phytic acid zinc salt (1:2).png

1.2 3D Status

Conformer generation is disallowed since MMFF94s unsupported element, mixture or salt

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

zinc;[(1R,2R,4S,5S)-2,4,5-tris[[hydroxy(oxido)phosphoryl]oxy]-3,6-diphosphonooxycyclohexyl] hydrogen phosphate
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/C6H18O24P6.Zn/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;+2/p-4/t1-,2-,3?,4?,5-,6-;
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

GHKNCXZVNVZAHA-BUENTRMBSA-J
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.4 SMILES

[C@H]1([C@H](C([C@H]([C@@H](C1OP(=O)(O)O)OP(=O)(O)[O-])OP(=O)(O)[O-])OP(=O)(O)O)OP(=O)(O)[O-])OP(=O)(O)[O-].[Zn+2]
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C6H14O24P6Zn-2
Computed by PubChem 2.1 (PubChem release 2019.06.18)

2.3 Other Identifiers

2.3.1 CAS

68365-98-0

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
721.4 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
8
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
24
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
12
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
719.759215 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
719.759215 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
412 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
37
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
-2
Reference
Computed by PubChem
Property Name
Complexity
Property Value
894
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
4
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
2
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2019.04.19)

5 Chemical Vendors

6 Classification

6.1 ChemIDplus

7 Information Sources

CONTENTS