calcium;sodium;trizinc;dihydrogen phosphate;2-hydroxypropane-1,2,3-tricarboxylate;2-hydroxypropanoic acid;acetate;carbonate;selenite

C12H16CaNaO22PSeZn3 — CID 174799016

IUPACcalcium;sodium;trizinc;dihydrogen phosphate;2-hydroxypropane-1,2,3-tricarboxylate;2-hydroxypropanoic acid;acetate;carbonate;selenite
SMILESCC(=O)[O-].CC(O)C(=O)O.O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].O=C([O-])[O-].O=P([O-])(O)O.O=[Se]([O-])[O-].[Ca+2].[Na+].[Zn+2].[Zn+2].[Zn+2]
InChIInChI=1S/C6H8O7.C3H6O3.C2H4O2.CH2O3.Ca.Na.H3O4P.H2O3Se.3Zn/c7-3(8)1-6(13,5(11)12)2-4(9)10;1-2(4)3(5)6;1-2(3)4;2-1(3)4;;;1-5(2,3)4;1-4(2)3;;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);2,4H,1H3,(H,5,6);1H3,(H,3,4);(H2,2,3,4);;;(H3,1,2,3,4);(H2,1,2,3);;;/q;;;;+2;+1;;;3*+2/p-9
InChIKeyWIRBMPCAFJOZSF-UHFFFAOYSA-E
MW881.41 g/mol
LogP-17.31
Rot. Bonds6

About calcium;sodium;trizinc;dihydrogen phosphate;2-hydroxypropane-1,2,3-tricarboxylate;2-hydroxypropanoic acid;acetate;carbonate;selenite

calcium;sodium;trizinc;dihydrogen phosphate;2-hydroxypropane-1,2,3-tricarboxylate;2-hydroxypropanoic acid;acetate;carbonate;selenite (PubChem CID 174799016) has the molecular formula C12H16CaNaO22PSeZn3 and a molecular weight of 881.41 g/mol. Its IUPAC name is calcium;sodium;trizinc;dihydrogen phosphate;2-hydroxypropane-1,2,3-tricarboxylate;2-hydroxypropanoic acid;acetate;carbonate;selenite.

Molecular Properties

Compound Namecalcium;sodium;trizinc;dihydrogen phosphate;2-hydroxypropane-1,2,3-tricarboxylate;2-hydroxypropanoic acid;acetate;carbonate;selenite
PubChem CID174799016
Molecular FormulaC12H16CaNaO22PSeZn3
Molecular Weight881.41 g/mol
Exact Mass877.64
IUPAC Namecalcium;sodium;trizinc;dihydrogen phosphate;2-hydroxypropane-1,2,3-tricarboxylate;2-hydroxypropanoic acid;acetate;carbonate;selenite
SMILESCC(=O)[O-].CC(O)C(=O)O.O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].O=C([O-])[O-].O=P([O-])(O)O.O=[Se]([O-])[O-].[Ca+2].[Na+].[Zn+2].[Zn+2].[Zn+2]
InChIInChI=1S/C6H8O7.C3H6O3.C2H4O2.CH2O3.Ca.Na.H3O4P.H2O3Se.3Zn/c7-3(8)1-6(13,5(11)12)2-4(9)10;1-2(4)3(5)6;1-2(3)4;2-1(3)4;;;1-5(2,3)4;1-4(2)3;;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);2,4H,1H3,(H,5,6);1H3,(H,3,4);(H2,2,3,4);;;(H3,1,2,3,4);(H2,1,2,3);;;/q;;;;+2;+1;;;3*+2/p-9
InChIKeyWIRBMPCAFJOZSF-UHFFFAOYSA-E
XLogP-17.31
TPSA445.25 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500881.41
LogP ≤ 5-17.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

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Related Compounds

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CID 174861239
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CID 173181052
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CID 159987466
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CID 174838282
pentapotassium;2-hydroxypropane-1,2,3-tricarboxylate;diacetate
CID 173491967
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CID 23327033
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CID 172852177
potassium;dihydrogen phosphate;2-hydroxypropanoic acid
CID 174779739

Frequently Asked Questions

What is the IUPAC name of calcium;sodium;trizinc;dihydrogen phosphate;2-hydroxypropane-1,2,3-tricarboxylate;2-hydroxypropanoic acid;acetate;carbonate;selenite?
The IUPAC name of calcium;sodium;trizinc;dihydrogen phosphate;2-hydroxypropane-1,2,3-tricarboxylate;2-hydroxypropanoic acid;acetate;carbonate;selenite (CID 174799016) is calcium;sodium;trizinc;dihydrogen phosphate;2-hydroxypropane-1,2,3-tricarboxylate;2-hydroxypropanoic acid;acetate;carbonate;selenite.
What is the SMILES notation for calcium;sodium;trizinc;dihydrogen phosphate;2-hydroxypropane-1,2,3-tricarboxylate;2-hydroxypropanoic acid;acetate;carbonate;selenite?
The canonical SMILES for calcium;sodium;trizinc;dihydrogen phosphate;2-hydroxypropane-1,2,3-tricarboxylate;2-hydroxypropanoic acid;acetate;carbonate;selenite is CC(=O)[O-].CC(O)C(=O)O.O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].O=C([O-])[O-].O=P([O-])(O)O.O=[Se]([O-])[O-].[Ca+2].[Na+].[Zn+2].[Zn+2].[Zn+2].
What is the InChIKey of calcium;sodium;trizinc;dihydrogen phosphate;2-hydroxypropane-1,2,3-tricarboxylate;2-hydroxypropanoic acid;acetate;carbonate;selenite?
The InChIKey is WIRBMPCAFJOZSF-UHFFFAOYSA-E. The full InChI is InChI=1S/C6H8O7.C3H6O3.C2H4O2.CH2O3.Ca.Na.H3O4P.H2O3Se.3Zn/c7-3(8)1-6(13,5(11)12)2-4(9)10;1-2(4)3(5)6;1-2(3)4;2-1(3)4;;;1-5(2,3)4;1-4(2)3;;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);2,4H,1H3,(H,5,6);1H3,(H,3,4);(H2,2,3,4);;;(H3,1,2,3,4);(H2,1,2,3);;;/q;;;;+2;+1;;;3*+2/p-9.
What are the key properties of calcium;sodium;trizinc;dihydrogen phosphate;2-hydroxypropane-1,2,3-tricarboxylate;2-hydroxypropanoic acid;acetate;carbonate;selenite?
calcium;sodium;trizinc;dihydrogen phosphate;2-hydroxypropane-1,2,3-tricarboxylate;2-hydroxypropanoic acid;acetate;carbonate;selenite has a molecular weight of 881.41 g/mol, XLogP of -17.31, 6 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;sodium;trizinc;dihydrogen phosphate;2-hydroxypropane-1,2,3-tricarboxylate;2-hydroxypropanoic acid;acetate;carbonate;selenite is sourced from PubChem (CID 174799016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).