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Showing NP-Card for 2-Hydroxyethylphosphonic acid (NP0050564)

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Record Information
Version2.0
Created at2022-04-27 21:57:20 UTC
Updated at2022-04-27 21:57:21 UTC
NP-MRD IDNP0050564
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-Hydroxyethylphosphonic acid
Description2-Hydroxyethylphosphonic acid belongs to the class of organic compounds known as organic phosphonic acids. These are organic compounds containing phosphonic acid. A phosphonic acid consisting of ethanol with the phospho group at the 2-position. 2-Hydroxyethylphosphonic acid is found in Streptomyces hygroscopicus and Streptomyces wedmorensis. 2-Hydroxyethylphosphonic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0050564 (2-Hydroxyethylphosphonic acid)


  Mrv0541 05031421042D          

  7  6  0  0  0  0            999 V2000
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    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  1  0  0  0  0
  3  1  1  0  0  0  0
  7  2  1  0  0  0  0
  7  4  1  0  0  0  0
  7  5  1  0  0  0  0
  7  6  2  0  0  0  0
M  END
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3D MOL for NP0050564 (2-Hydroxyethylphosphonic acid)

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3D SDF for NP0050564 (2-Hydroxyethylphosphonic acid)

  Mrv0541 05031421042D          

  7  6  0  0  0  0            999 V2000
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    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  1  0  0  0  0
  3  1  1  0  0  0  0
  7  2  1  0  0  0  0
  7  4  1  0  0  0  0
  7  5  1  0  0  0  0
  7  6  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0050564

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCCP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C2H7O4P/c3-1-2-7(4,5)6/h3H,1-2H2,(H2,4,5,6)

> <INCHI_KEY>
SEHJHHHUIGULEI-UHFFFAOYSA-N

> <FORMULA>
C2H7O4P

> <MOLECULAR_WEIGHT>
126.0483

> <EXACT_MASS>
126.008195224

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
9.70425495447115

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-hydroxyethyl)phosphonic acid

> <ALOGPS_LOGP>
-1.38

> <JCHEM_LOGP>
-1.9452993983333329

> <ALOGPS_LOGS>
-0.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.260980124664554

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7721487910431586

> <JCHEM_PKA_STRONGEST_BASIC>
-2.4836938425897586

> <JCHEM_POLAR_SURFACE_AREA>
77.75999999999999

> <JCHEM_REFRACTIVITY>
23.5941

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.96e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxyethylphosphonate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0050564 (2-Hydroxyethylphosphonic acid)
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PDB for NP0050564 (2-Hydroxyethylphosphonic acid)
HEADER    PROTEIN                                 03-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-MAY-14         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM    7  P   UNK     0       0.000   0.000   0.000  0.00  0.00           P+0
CONECT    1    2    3                                                       
CONECT    2    1    7                                                       
CONECT    3    1                                                            
CONECT    4    7                                                            
CONECT    5    7                                                            
CONECT    6    7                                                            
CONECT    7    2    4    5    6                                             
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END

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3D PDB for NP0050564 (2-Hydroxyethylphosphonic acid)
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SMILES for NP0050564 (2-Hydroxyethylphosphonic acid)
OCCP(O)(O)=O
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INCHI for NP0050564 (2-Hydroxyethylphosphonic acid)
InChI=1S/C2H7O4P/c3-1-2-7(4,5)6/h3H,1-2H2,(H2,4,5,6)
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Synonyms
ValueSource
2-Hydroxyethanephosphonic acidChEBI
2-HydroxyethylphosphonateChEBI
(2-Hydroxyethyl)-phosphonic acidKegg
2-HydroxyethanephosphonateGenerator
(2-Hydroxyethyl)-phosphonateGenerator
Chemical FormulaC2H7O4P
Average Mass126.0483 Da
Monoisotopic Mass126.00820 Da
IUPAC Name(2-hydroxyethyl)phosphonic acid
Traditional Name2-hydroxyethylphosphonate
CAS Registry NumberNot Available
SMILES
OCCP(O)(O)=O
InChI Identifier
InChI=1S/C2H7O4P/c3-1-2-7(4,5)6/h3H,1-2H2,(H2,4,5,6)
InChI KeySEHJHHHUIGULEI-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Streptomyces hygroscopicusBacteria
Streptomyces wedmorensisBacteria
Chemical Taxonomy
Description Belongs to the class of organic compounds known as organic phosphonic acids. These are organic compounds containing phosphonic acid.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassOrganic phosphonic acids and derivatives  
Sub ClassOrganic phosphonic acids  
Direct ParentOrganic phosphonic acids  
Alternative Parents
Substituents
  • Organophosphonic acid
    • 

  • Organic oxygen compound
    • 

  • Organopnictogen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Primary alcohol
    • 

  • Organophosphorus compound
    • 

  • Organooxygen compound
    • 

  • Alcohol
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
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-1.4ALOGPS
logP-1.9ChemAxon
logS-0.63ALOGPS
pKa (Strongest Acidic)1.77ChemAxon
pKa (Strongest Basic)-2.5ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area77.76 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity23.59 m³·mol⁻¹ChemAxon
Polarizability9.7 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 IDNot Available
KNApSAcK IDC00000916  
Chemspider IDNot Available
KEGG Compound IDC06451  
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound89954  
PDB IDNot Available
ChEBI ID1159  
Good Scents IDNot Available
References
General ReferencesNot Available