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Showing NP-Card for Poly(acrylic acid-co-hypophosphite), sodium salt (NP0333911)

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Record Information
Version2.0
Created at2024-09-09 21:13:50 UTC
Updated at2024-09-09 21:13:50 UTC
NP-MRD IDNP0333911
Secondary Accession NumbersNone
Natural Product Identification
Common NamePoly(acrylic acid-co-hypophosphite), sodium salt
DescriptionIt is used as a food additive.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0333911 (Poly(acrylic acid-co-hypophosphite), sodium salt)


  Mrv1533007151515362D          

  4  3  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
M  END
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3D MOL for NP0333911 (Poly(acrylic acid-co-hypophosphite), sodium salt)

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3D SDF for NP0333911 (Poly(acrylic acid-co-hypophosphite), sodium salt)

  Mrv1533007151515362D          

  4  3  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0333911

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC(P)=O

> <INCHI_IDENTIFIER>
InChI=1S/CH3O2P/c2-1(3)4/h4H2,(H,2,3)

> <INCHI_KEY>
MEUIIHOXOWVKNP-UHFFFAOYSA-N

> <FORMULA>
CH3O2P

> <MOLECULAR_WEIGHT>
78.007

> <EXACT_MASS>
77.987066335

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
5.4445256256081525

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
phosphanecarboxylic acid

> <ALOGPS_LOGP>
-0.67

> <JCHEM_LOGP>
-0.08629999999999993

> <ALOGPS_LOGS>
0.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.812985117542213

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
14.0204

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.60e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phosphanecarboxylic acid

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0333911 (Poly(acrylic acid-co-hypophosphite), sodium salt)
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PDB for NP0333911 (Poly(acrylic acid-co-hypophosphite), sodium salt)
HEADER    PROTEIN                                 15-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-JUL-15         0                                  
HETATM    1  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.310   1.334   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       2.310  -1.334   0.000  0.00  0.00           O+0
HETATM    4  P   UNK     0       0.000   0.000   0.000  0.00  0.00           P+0
CONECT    1    2    3    4                                                  
CONECT    2    1                                                            
CONECT    3    1                                                            
CONECT    4    1                                                            
MASTER        0    0    0    0    0    0    0    0    4    0    6    0
END

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3D PDB for NP0333911 (Poly(acrylic acid-co-hypophosphite), sodium salt)
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SMILES for NP0333911 (Poly(acrylic acid-co-hypophosphite), sodium salt)
OC(P)=O
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INCHI for NP0333911 (Poly(acrylic acid-co-hypophosphite), sodium salt)
InChI=1S/CH3O2P/c2-1(3)4/h4H2,(H,2,3)
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Synonyms
ValueSource
Poly(acrylate-CO-hypophosphite), sodium saltGenerator
Chemical FormulaCH3O2P
Average Mass78.0070 Da
Monoisotopic Mass77.98707 Da
IUPAC Namephosphanecarboxylic acid
Traditional Namephosphanecarboxylic acid
CAS Registry NumberNot Available
SMILES
OC(P)=O
InChI Identifier
InChI=1S/CH3O2P/c2-1(3)4/h4H2,(H,2,3)
InChI KeyMEUIIHOXOWVKNP-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 organic compounds known as organic carbonic acids and derivatives. Organic carbonic acids and derivatives are compounds comprising the organic carbonic acid or a derivative thereof.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassOrganic carbonic acids and derivatives  
Sub ClassNot Available
Direct ParentOrganic carbonic acids and derivatives  
Alternative Parents
Substituents
  • Carbonic acid derivative
    • 

  • Organic oxygen compound
    • 

  • Organopnictogen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organophosphorus compound
    • 

  • Organooxygen compound
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
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-0.67ALOGPS
logP-0.086ChemAxon
logS0.86ALOGPS
pKa (Strongest Acidic)5.81ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity14.02 m³·mol⁻¹ChemAxon
Polarizability5.44 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB010090  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14345805  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available