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Showing NP-Card for ethylphosphonic acid (NP0214298)

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Record Information
Version1.0
Created at2022-09-05 13:33:35 UTC
Updated at2022-09-05 13:33:35 UTC
NP-MRD IDNP0214298
Secondary Accession NumbersNone
Natural Product Identification
Common Nameethylphosphonic acid
DescriptionEthylphosphonic acid, also known as ethylphosphonate, belongs to the class of organic compounds known as organic phosphonic acids. These are organic compounds containing phosphonic acid. It was first documented in 2016 (PMID: 26985821). Based on a literature review a significant number of articles have been published on Ethylphosphonic acid (PMID: 34375042) (PMID: 34332314) (PMID: 29845656) (PMID: 26639792).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0214298 (ethylphosphonic acid)


  Mrv1652309052215332D          

  6  5  0  0  0  0            999 V2000
    0.1105   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
M  END
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3D MOL for NP0214298 (ethylphosphonic acid)

     RDKit          3D

 13 12  0  0  0  0  0  0  0  0999 V2000
    1.5914   -0.2345    0.4337 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6048    0.5776   -0.3935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9789   -0.2877   -0.5569 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.1003   -1.0068   -1.8693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0263   -1.4662    0.6694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2892    0.7590   -0.4152 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4913   -1.3133    0.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3796   -0.0531    1.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6138    0.1222    0.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3953    1.5025    0.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0221    0.9039   -1.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6552   -1.1623    1.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0483    1.6588   -0.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  5  1  0
  3  6  1  0
  3  4  2  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  2 11  1  0
  5 12  1  0
  6 13  1  0
M  END
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3D SDF for NP0214298 (ethylphosphonic acid)


  Mrv1652309052215332D          

  6  5  0  0  0  0            999 V2000
    0.1105   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0214298

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C2H7O3P/c1-2-6(3,4)5/h2H2,1H3,(H2,3,4,5)

> <INCHI_KEY>
GATNOFPXSDHULC-UHFFFAOYSA-N

> <FORMULA>
C2H7O3P

> <MOLECULAR_WEIGHT>
110.049

> <EXACT_MASS>
110.013281083

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
8.854763836247596

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethylphosphonic acid

> <JCHEM_LOGP>
-0.8309317316666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.296327927627178

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8151855645934756

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
22.0504

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
ethylphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0214298 (ethylphosphonic acid)

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PDB for NP0214298 (ethylphosphonic acid)
HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0       0.206  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.540  -1.540   0.000  0.00  0.00           C+0
HETATM    3  P   UNK     0       1.540   0.000   0.000  0.00  0.00           P+0
HETATM    4  O   UNK     0       1.540   1.540   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       3.080  -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
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5    6                                             
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    3                                                            
MASTER        0    0    0    0    0    0    0    0    6    0   10    0
END

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3D PDB for NP0214298 (ethylphosphonic acid)
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SMILES for NP0214298 (ethylphosphonic acid)
CCP(O)(O)=O
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INCHI for NP0214298 (ethylphosphonic acid)
InChI=1S/C2H7O3P/c1-2-6(3,4)5/h2H2,1H3,(H2,3,4,5)
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View in JSmol
Synonyms
ValueSource
EthylphosphonateGenerator
Chemical FormulaC2H7O3P
Average Mass110.0490 Da
Monoisotopic Mass110.01328 Da
IUPAC Nameethylphosphonic acid
Traditional Nameethylphosphonic acid
CAS Registry NumberNot Available
SMILES
CCP(O)(O)=O
InChI Identifier
InChI=1S/C2H7O3P/c1-2-6(3,4)5/h2H2,1H3,(H2,3,4,5)
InChI KeyGATNOFPXSDHULC-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
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
    • 

  • Organophosphorus 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-0.83ChemAxon
pKa (Strongest Acidic)1.82ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area57.53 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity22.05 m³·mol⁻¹ChemAxon
Polarizability8.85 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0252085  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDC00000791  
Chemspider ID177126  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound204482  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Gama SR, Stankovic T, Hupp K, Al Hejami A, McClean M, Evans A, Beauchemin D, Hammerschmidt F, Pallitsch K, Zechel DL: Biosynthesis of the Fungal Organophosphonate Fosfonochlorin Involves an Iron(II) and 2-(Oxo)glutarate Dependent Oxacyclase. Chembiochem. 2022 Jan 19;23(2):e202100352. doi: 10.1002/cbic.202100352. Epub 2021 Sep 20. [PubMed:34375042  ] 
  2. Goncharova EN, Statkus MA, Nesterenko PN, Tsysin GI, Zolotov YA: Solid-phase extraction of alkylphosphonic and O-alkyl alkylphosphonic acids followed by HPLC separation using porous graphitic carbon sorbent. J Chromatogr A. 2021 Sep 13;1653:462420. doi: 10.1016/j.chroma.2021.462420. Epub  2021 Jul 22. [PubMed:34332314  ] 
  3. Morrison KA, Clowers BH: Characterization of alkylphosphonic acid vapors using atmospheric flow tube-ion trap mass spectrometry. Rapid Commun Mass Spectrom. 2018 Aug 30;32(16):1363-1371. doi: 10.1002/rcm.8177. [PubMed:29845656  ] 
  4. Nie Z, Kang G, Duan C, Li Y, Dai L, Zeng R: Profiling Ethylene-Responsive Genes Expressed in the Latex of the Mature Virgin Rubber Trees Using cDNA Microarray. PLoS One. 2016 Mar 17;11(3):e0152039. doi: 10.1371/journal.pone.0152039. eCollection 2016. [PubMed:26985821  ] 
  5. Davidowski SK, Lisowski CE, Yarger JL: Characterizing mixed phosphonic acid ligand capping on CdSe/ZnS quantum dots using ligand exchange and NMR spectroscopy. Magn Reson Chem. 2016 Mar;54(3):234-8. doi: 10.1002/mrc.4372. Epub 2015 Dec 6. [PubMed:26639792  ] 
  6. LOTUS database [Link]