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Showing NP-Card for 2-chloroacetylphosphonic acid (NP0328606)

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Record Information
Version2.0
Created at2022-09-12 12:13:41 UTC
Updated at2022-09-12 12:13:42 UTC
NP-MRD IDNP0328606
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-chloroacetylphosphonic acid
Description(Chloroacetyl)phosphonic acid, also known as fosfonochlorin, belongs to the class of organic compounds known as organic phosphonic acids. These are organic compounds containing phosphonic acid. 2-chloroacetylphosphonic acid is found in Fusarium tricinctum. Based on a literature review very few articles have been published on (chloroacetyl)phosphonic acid.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0328606 (2-chloroacetylphosphonic acid)


  Mrv1652309122214132D          

  8  7  0  0  0  0            999 V2000
    1.5395   -1.2375    0.0000 O   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
    0.1105   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -2.0625    0.0000 Cl  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  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
M  END
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3D MOL for NP0328606 (2-chloroacetylphosphonic acid)

     RDKit          3D

 12 11  0  0  0  0  0  0  0  0999 V2000
    0.5793   -0.0878   -1.8830 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4558   -0.0736   -0.6839 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6383   -0.3245    0.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0751   -0.6107   -0.8336 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1503    0.2502    0.0077 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.9037    1.1331   -0.9330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9314    1.0915    1.4533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9438   -1.2182    0.2419 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8186    0.5104    0.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -1.2792    0.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4149    1.9069    1.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6849   -1.2981   -0.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0
  5  8  1  0
  5  6  2  0
  5  2  1  0
  2  1  2  0
  2  3  1  0
  3  4  1  0
  7 11  1  0
  8 12  1  0
  3  9  1  0
  3 10  1  0
M  END
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3D SDF for NP0328606 (2-chloroacetylphosphonic acid)


  Mrv1652309122214132D          

  8  7  0  0  0  0            999 V2000
    1.5395   -1.2375    0.0000 O   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
    0.1105   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -2.0625    0.0000 Cl  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  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0328606

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OP(O)(=O)C(=O)CCl

> <INCHI_IDENTIFIER>
InChI=1S/C2H4ClO4P/c3-1-2(4)8(5,6)7/h1H2,(H2,5,6,7)

> <INCHI_KEY>
WNRQTPHCNDLIOO-UHFFFAOYSA-N

> <FORMULA>
C2H4ClO4P

> <MOLECULAR_WEIGHT>
158.47

> <EXACT_MASS>
157.9535733

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
10.950864579950926

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-chloroacetyl)phosphonic acid

> <JCHEM_LOGP>
-0.7771418936666664

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.7342176828040285

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.4907755717982911

> <JCHEM_PKA_STRONGEST_BASIC>
-9.517481759004434

> <JCHEM_POLAR_SURFACE_AREA>
74.60000000000001

> <JCHEM_REFRACTIVITY>
26.971799999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-chloroacetylphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0328606 (2-chloroacetylphosphonic acid)

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PDB for NP0328606 (2-chloroacetylphosphonic acid)
HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  O   UNK     0       2.874  -2.310   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.540  -1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.206  -2.310   0.000  0.00  0.00           C+0
HETATM    4 Cl   UNK     0       0.206  -3.850   0.000  0.00  0.00          Cl+0
HETATM    5  P   UNK     0       1.540   0.000   0.000  0.00  0.00           P+0
HETATM    6  O   UNK     0       1.540   1.540   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       3.080  -0.000   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    5                                                  
CONECT    3    2    4                                                       
CONECT    4    3                                                            
CONECT    5    2    6    7    8                                             
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    5                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END

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3D PDB for NP0328606 (2-chloroacetylphosphonic acid)
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SMILES for NP0328606 (2-chloroacetylphosphonic acid)
OP(O)(=O)C(=O)CCl
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INCHI for NP0328606 (2-chloroacetylphosphonic acid)
InChI=1S/C2H4ClO4P/c3-1-2(4)8(5,6)7/h1H2,(H2,5,6,7)
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View in JSmol
Synonyms
ValueSource
(Chloroacetyl)phosphonateGenerator
FosfonochlorinMeSH
Chemical FormulaC2H4ClO4P
Average Mass158.4700 Da
Monoisotopic Mass157.95357 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
OP(O)(=O)C(=O)CCl
InChI Identifier
InChI=1S/C2H4ClO4P/c3-1-2(4)8(5,6)7/h1H2,(H2,5,6,7)
InChI KeyWNRQTPHCNDLIOO-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 Origin
Species NameSourceReference
Fusarium tricinctumLOTUS Database
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
    • 

  • Organooxygen compound
    • 

  • Organochloride
    • 

  • Organohalogen compound
    • 

  • Alkyl halide
    • 

  • Alkyl chloride
    • 

  • 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
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID116152  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131412  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]