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Showing NP-Card for Potassium phosphinate (NP0337890)

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Record Information
Version2.0
Created at2024-09-11 12:54:26 UTC
Updated at2024-09-11 12:54:26 UTC
NP-MRD IDNP0337890
Secondary Accession NumbersNone
Natural Product Identification
Common NamePotassium phosphinate
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337890 (Potassium phosphinate)


  Mrv0541 02241219022D          

  4  2  0  0  0  0            999 V2000
   -0.9626    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9626   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1375    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.7876   -0.0275    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
M  CHG  2   3  -1   4   1
M  END
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3D MOL for NP0337890 (Potassium phosphinate)

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3D SDF for NP0337890 (Potassium phosphinate)

  Mrv0541 02241219022D          

  4  2  0  0  0  0            999 V2000
   -0.9626    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9626   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1375    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.7876   -0.0275    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
M  CHG  2   3  -1   4   1
M  END
> <DATABASE_ID>
NP0337890

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[K+].[O-]P=O

> <INCHI_IDENTIFIER>
InChI=1S/K.HO2P/c;1-3-2/h;(H,1,2)/q+1;/p-1

> <INCHI_KEY>
CRGPNLUFHHUKCM-UHFFFAOYSA-M

> <FORMULA>
KO2P

> <MOLECULAR_WEIGHT>
102.0709

> <EXACT_MASS>
101.927297617

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
3.2398293207037447

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
potassium phosphinate

> <JCHEM_LOGP>
-0.5875999999999999

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-4.067187441773435

> <JCHEM_POLAR_SURFACE_AREA>
40.129999999999995

> <JCHEM_REFRACTIVITY>
8.0858

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
potassium hypophosphite

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0337890 (Potassium phosphinate)
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PDB for NP0337890 (Potassium 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  P   UNK     0      -1.797   0.000   0.000  0.00  0.00           P+0
HETATM    2  O   UNK     0      -1.797  -1.540   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      -0.257   0.000   0.000  0.00  0.00           O-1
HETATM    4  K   UNK     0       3.337  -0.051   0.000  0.00  0.00           K+1
CONECT    1    2    3                                                       
CONECT    2    1                                                            
CONECT    3    1                                                            
MASTER        0    0    0    0    0    0    0    0    4    0    4    0
END

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3D PDB for NP0337890 (Potassium phosphinate)
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SMILES for NP0337890 (Potassium phosphinate)
[K+].[O-]P=O
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INCHI for NP0337890 (Potassium phosphinate)
InChI=1S/K.HO2P/c;1-3-2/h;(H,1,2)/q+1;/p-1
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Synonyms
ValueSource
Potassium phosphinic acidGenerator
Chemical FormulaKO2P
Average Mass102.0709 Da
Monoisotopic Mass101.92730 Da
IUPAC Namepotassium phosphinate
Traditional Namepotassium hypophosphite
CAS Registry NumberNot Available
SMILES
[K+].[O-]P=O
InChI Identifier
InChI=1S/K.HO2P/c;1-3-2/h;(H,1,2)/q+1;/p-1
InChI KeyCRGPNLUFHHUKCM-UHFFFAOYSA-M
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 alkali metal hypophosphites. These are inorganic compounds in which the largest oxoanion is hypophosphite, and in which the heaviest atom not in an oxoanion is an alkali metal.
KingdomInorganic compounds  
Super ClassMixed metal/non-metal compounds  
ClassAlkali metal oxoanionic compounds  
Sub ClassAlkali metal hypophosphites  
Direct ParentAlkali metal hypophosphites  
Alternative Parents
Substituents
  • Alkali metal hypophosphite
    • 

  • 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-0.59ChemAxon
pKa (Strongest Acidic)-4.1ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area40.13 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity8.09 m³·mol⁻¹ChemAxon
Polarizability3.24 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 IDFDB010576  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound24531  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available