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Showing NP-Card for Calcium phosphinate (NP0337944)

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Record Information
Version2.0
Created at2024-09-11 13:09:18 UTC
Updated at2024-09-11 13:09:18 UTC
NP-MRD IDNP0337944
Secondary Accession NumbersNone
Natural Product Identification
Common NameCalcium phosphinate
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337944 (Calcium phosphinate)


  Mrv0541 02241219112D          

  7  4  0  0  0  0            999 V2000
   -0.1080   -1.4589    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    0.6482    0.3785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1080   -0.0534    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7565    0.3785    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.7565    1.4589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004    1.0263    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6482    1.4589    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
M  CHG  3   1   2   4  -1   7  -1
M  END
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3D MOL for NP0337944 (Calcium phosphinate)

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3D SDF for NP0337944 (Calcium phosphinate)

  Mrv0541 02241219112D          

  7  4  0  0  0  0            999 V2000
   -0.1080   -1.4589    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    0.6482    0.3785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1080   -0.0534    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7565    0.3785    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.7565    1.4589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004    1.0263    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6482    1.4589    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
M  CHG  3   1   2   4  -1   7  -1
M  END
> <DATABASE_ID>
NP0337944

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[Ca++].OP[O-].OP[O-]

> <INCHI_IDENTIFIER>
InChI=1S/Ca.2H2O2P/c;2*1-3-2/h;2*1,3H/q+2;2*-1

> <INCHI_KEY>
RZMURRYSXHBDEC-UHFFFAOYSA-N

> <FORMULA>
CaH4O4P2

> <MOLECULAR_WEIGHT>
170.055

> <EXACT_MASS>
169.921072795

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
4.022483460732632

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
calcium dihydrogen phosphonite

> <JCHEM_LOGP>
-1.0983999999999998

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.85692491182865

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.85692491182865

> <JCHEM_PKA_STRONGEST_BASIC>
-1.684644610571008

> <JCHEM_POLAR_SURFACE_AREA>
43.29

> <JCHEM_REFRACTIVITY>
10.0075

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
calcium dihydrogen phosphonite

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0337944 (Calcium phosphinate)
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PDB for NP0337944 (Calcium phosphinate)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1 Ca   UNK     0      -0.202  -2.723   0.000  0.00  0.00          Ca+2
HETATM    2  O   UNK     0       1.210   0.707   0.000  0.00  0.00           O+0
HETATM    3  P   UNK     0      -0.202  -0.100   0.000  0.00  0.00           P+0
HETATM    4  O   UNK     0      -1.412   0.707   0.000  0.00  0.00           O-1
HETATM    5  O   UNK     0       1.412   2.723   0.000  0.00  0.00           O+0
HETATM    6  P   UNK     0      -0.001   1.916   0.000  0.00  0.00           P+0
HETATM    7  O   UNK     0      -1.210   2.723   0.000  0.00  0.00           O-1
CONECT    2    3                                                            
CONECT    3    2    4                                                       
CONECT    4    3                                                            
CONECT    5    6                                                            
CONECT    6    5    7                                                       
CONECT    7    6                                                            
MASTER        0    0    0    0    0    0    0    0    7    0    8    0
END

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3D PDB for NP0337944 (Calcium phosphinate)
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SMILES for NP0337944 (Calcium phosphinate)
[Ca++].OP[O-].OP[O-]
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INCHI for NP0337944 (Calcium phosphinate)
InChI=1S/Ca.2H2O2P/c;2*1-3-2/h;2*1,3H/q+2;2*-1
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Synonyms
ValueSource
Calcium phosphinic acidGenerator
Chemical FormulaCaH4O4P2
Average Mass170.0550 Da
Monoisotopic Mass169.92107 Da
IUPAC Namecalcium dihydrogen phosphonite
Traditional Namecalcium dihydrogen phosphonite
CAS Registry NumberNot Available
SMILES
[Ca++].OP[O-].OP[O-]
InChI Identifier
InChI=1S/Ca.2H2O2P/c;2*1-3-2/h;2*1,3H/q+2;2*-1
InChI KeyRZMURRYSXHBDEC-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of inorganic compounds known as alkaline earth metal oxides. These are inorganic compounds containing an oxygen atom of an oxidation state of -2, in which the heaviest atom bonded to the oxygen is an alkaline earth metal.
KingdomInorganic compounds  
Super ClassMixed metal/non-metal compounds  
ClassAlkaline earth metal organides  
Sub ClassAlkaline earth metal oxides  
Direct ParentAlkaline earth metal oxides  
Alternative Parents
Substituents
  • Alkaline earth metal oxide
    • 

  • Inorganic calcium salt
    • 

  • Inorganic oxide
    • 

  • Inorganic salt
Molecular FrameworkNot Available
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-1.1ChemAxon
pKa (Strongest Acidic)16.86ChemAxon
pKa (Strongest Basic)-1.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area43.29 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity10.01 m³·mol⁻¹ChemAxon
Polarizability4.02 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB013352  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound9793957  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available