calcium;hydron;phosphate;dihydrate

H5CaO6P — CID 173191022

IUPACcalcium;hydron;phosphate;dihydrate
SMILESO.O.O=P([O-])([O-])[O-].[Ca+2].[H+]
InChIInChI=1S/Ca.H3O4P.2H2O/c;1-5(2,3)4;;/h;(H3,1,2,3,4);2*1H2/q+2;;;/p-2
InChIKeyXAAHAAMILDNBPS-UHFFFAOYSA-L
MW172.09 g/mol
LogP-4.74
Rot. Bonds

About calcium;hydron;phosphate;dihydrate

calcium;hydron;phosphate;dihydrate (PubChem CID 173191022) has the molecular formula H5CaO6P and a molecular weight of 172.09 g/mol. Its IUPAC name is calcium;hydron;phosphate;dihydrate.

Molecular Properties

Compound Namecalcium;hydron;phosphate;dihydrate
PubChem CID173191022
Molecular FormulaH5CaO6P
Molecular Weight172.09 g/mol
Exact Mass171.94
IUPAC Namecalcium;hydron;phosphate;dihydrate
SMILESO.O.O=P([O-])([O-])[O-].[Ca+2].[H+]
InChIInChI=1S/Ca.H3O4P.2H2O/c;1-5(2,3)4;;/h;(H3,1,2,3,4);2*1H2/q+2;;;/p-2
InChIKeyXAAHAAMILDNBPS-UHFFFAOYSA-L
XLogP-4.74
TPSA149.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.09
LogP ≤ 5-4.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

Calcium hydrogen phosphate
CID 24441
Brushite
CID 104805
Calcium;phosphoric acid;dihydroxide
CID 173166730
Calcium;dihydrogen phosphate;hydroxide;hydrate
CID 173185806
Calcium phosphate, dibasic, anhydrous
CID 21651365
CID 16212584
CID 16212584
Phosphonooxidanium
CID 18346534
Dicalcium phosphate-dihydrate
CID 21862903
Phosphoric acid dihydrate
CID 21903957
Phosphoric acid--water (1/1)
CID 22023151
Phosphonic acid monohydrate
CID 85837290
CID 6850737
CID 6850737

Frequently Asked Questions

What is the IUPAC name of calcium;hydron;phosphate;dihydrate?
The IUPAC name of calcium;hydron;phosphate;dihydrate (CID 173191022) is calcium;hydron;phosphate;dihydrate.
What is the SMILES notation for calcium;hydron;phosphate;dihydrate?
The canonical SMILES for calcium;hydron;phosphate;dihydrate is O.O.O=P([O-])([O-])[O-].[Ca+2].[H+].
What is the InChIKey of calcium;hydron;phosphate;dihydrate?
The InChIKey is XAAHAAMILDNBPS-UHFFFAOYSA-L. The full InChI is InChI=1S/Ca.H3O4P.2H2O/c;1-5(2,3)4;;/h;(H3,1,2,3,4);2*1H2/q+2;;;/p-2.
What are the key properties of calcium;hydron;phosphate;dihydrate?
calcium;hydron;phosphate;dihydrate has a molecular weight of 172.09 g/mol, XLogP of -4.74, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;hydron;phosphate;dihydrate is sourced from PubChem (CID 173191022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).