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Showing NP-Card for Sodium phosphinate (NP0337785)

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Record Information
Version2.0
Created at2024-09-11 12:27:40 UTC
Updated at2024-09-11 12:27:40 UTC
NP-MRD IDNP0337785
Secondary Accession NumbersNone
Natural Product Identification
Common NameSodium phosphinate
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337785 (Sodium phosphinate)


  Mrv0541 02241218382D          

  4  2  0  0  0  0            999 V2000
   -2.2274   -0.4125    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.2274   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2274    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.2274    0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
M  CHG  2   1   1   4  -1
M  END
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3D MOL for NP0337785 (Sodium phosphinate)

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3D SDF for NP0337785 (Sodium phosphinate)

  Mrv0541 02241218382D          

  4  2  0  0  0  0            999 V2000
   -2.2274   -0.4125    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.2274   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2274    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.2274    0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
M  CHG  2   1   1   4  -1
M  END
> <DATABASE_ID>
NP0337785

> <DATABASE_NAME>
NP-MRD

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

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

> <INCHI_KEY>
ZGKNDXOLMOFEJH-UHFFFAOYSA-M

> <FORMULA>
NaO2P

> <MOLECULAR_WEIGHT>
85.9623

> <EXACT_MASS>
85.953360431

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
3.239879953260143

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium 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>
sodium hypophosphite

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0337785 (Sodium phosphinate)
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PDB for NP0337785 (Sodium 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 Na   UNK     0      -4.158  -0.770   0.000  0.00  0.00          Na+1
HETATM    2  O   UNK     0       4.158  -1.540   0.000  0.00  0.00           O+0
HETATM    3  P   UNK     0       4.158   0.000   0.000  0.00  0.00           P+0
HETATM    4  O   UNK     0       4.158   1.540   0.000  0.00  0.00           O-1
CONECT    2    3                                                            
CONECT    3    2    4                                                       
CONECT    4    3                                                            
MASTER        0    0    0    0    0    0    0    0    4    0    4    0
END

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3D PDB for NP0337785 (Sodium phosphinate)
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SMILES for NP0337785 (Sodium phosphinate)
[Na+].[O-]P=O
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INCHI for NP0337785 (Sodium phosphinate)
InChI=1S/Na.HO2P/c;1-3-2/h;(H,1,2)/q+1;/p-1
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View in JSmol
Synonyms
ValueSource
Sodium phosphinic acidGenerator
Chemical FormulaNaO2P
Average Mass85.9623 Da
Monoisotopic Mass85.95336 Da
IUPAC Namesodium phosphinate
Traditional Namesodium hypophosphite
CAS Registry NumberNot Available
SMILES
[Na+].[O-]P=O
InChI Identifier
InChI=1S/Na.HO2P/c;1-3-2/h;(H,1,2)/q+1;/p-1
InChI KeyZGKNDXOLMOFEJH-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 sodium 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-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 IDFDB013353  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound24342  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available