calcium hydrogen phosphate

HCaO4P — CID 24441

IUPACcalcium hydrogen phosphate
SMILESO=P([O-])([O-])O.[Ca+2]
InChIInChI=1S/Ca.H3O4P/c;1-5(2,3)4/h;(H3,1,2,3,4)/q+2;/p-2
InChIKeyFUFJGUQYACFECW-UHFFFAOYSA-L
MW136.06 g/mol
LogP-2.57
Rot. Bonds

About calcium hydrogen phosphate

calcium hydrogen phosphate (PubChem CID 24441) has the molecular formula HCaO4P and a molecular weight of 136.06 g/mol. Its IUPAC name is calcium hydrogen phosphate.

Molecular Properties

Compound Namecalcium hydrogen phosphate
PubChem CID24441
Molecular FormulaHCaO4P
Molecular Weight136.06 g/mol
Exact Mass135.92
IUPAC Namecalcium hydrogen phosphate
SMILESO=P([O-])([O-])O.[Ca+2]
InChIInChI=1S/Ca.H3O4P/c;1-5(2,3)4/h;(H3,1,2,3,4)/q+2;/p-2
InChIKeyFUFJGUQYACFECW-UHFFFAOYSA-L
XLogP-2.57
TPSA83.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.06
LogP ≤ 5-2.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Phosphoric Acid
CID 1004
Brushite
CID 104805
Dihydrogenphosphate
CID 1003
(3H)Phosphoric acid
CID 3084191
Hydrogen phosphate
CID 3681305
Hydrogen phosphate;hydron
CID 172995034
Dihydrogen phosphate;hydron
CID 173209996
Calcium dihydrogen pyrophosphate
CID 56842605
Aluminum calcium hydroxide phosphate
CID 16206293
Calcium;phosphoric acid;dihydroxide
CID 173166730
Calcium;dihydrogen phosphate;hydroxide;hydrate
CID 173185806
Calcium;hydron;phosphate;dihydrate
CID 173191022

Frequently Asked Questions

What is the IUPAC name of calcium hydrogen phosphate?
The IUPAC name of calcium hydrogen phosphate (CID 24441) is calcium hydrogen phosphate.
What is the SMILES notation for calcium hydrogen phosphate?
The canonical SMILES for calcium hydrogen phosphate is O=P([O-])([O-])O.[Ca+2].
What is the InChIKey of calcium hydrogen phosphate?
The InChIKey is FUFJGUQYACFECW-UHFFFAOYSA-L. The full InChI is InChI=1S/Ca.H3O4P/c;1-5(2,3)4/h;(H3,1,2,3,4)/q+2;/p-2.
What are the key properties of calcium hydrogen phosphate?
calcium hydrogen phosphate has a molecular weight of 136.06 g/mol, XLogP of -2.57, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for calcium hydrogen phosphate is sourced from PubChem (CID 24441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).