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Showing NP-Card for phenylphosphate (NP0310691)

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Record Information
Version2.0
Created at2022-09-11 06:11:44 UTC
Updated at2022-09-11 06:11:44 UTC
NP-MRD IDNP0310691
Secondary Accession NumbersNone
Natural Product Identification
Common Namephenylphosphate
Description phenylphosphate is found in Mus musculus.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0310691 (phenylphosphate)


  Mrv1652305062021452D          

 11 11  0  0  0  0            999 V2000
   -0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    3.1895    0.0000 O   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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
M  END
Download

3D MOL for NP0310691 (phenylphosphate)

     RDKit          3D

 18 18  0  0  0  0  0  0  0  0999 V2000
   -2.0990    1.8834   -0.1989 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3440    0.3791   -0.0627 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.9177   -0.0106   -0.5255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1841   -0.0724    1.5764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1933   -0.5052   -0.9661 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1505   -0.3091   -0.6513 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1185   -1.0004   -1.3527 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4483   -0.8331   -1.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8465    0.0342   -0.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8720    0.7332    0.6336 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5340    0.5588    0.3435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5259    0.4703    0.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6011   -0.9788    1.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8125   -1.6796   -2.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2146   -1.3891   -1.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8869    0.1774    0.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1705    1.4201    1.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1892    1.1219    0.9195 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0
  2  4  1  0
  2  1  2  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  3 12  1  0
  4 13  1  0
  7 14  1  0
  8 15  1  0
  9 16  1  0
 10 17  1  0
 11 18  1  0
M  END
Download

3D SDF for NP0310691 (phenylphosphate)


  Mrv1652305062021452D          

 11 11  0  0  0  0            999 V2000
   -0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    3.1895    0.0000 O   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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0310691

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OP(O)(=O)OC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H7O4P/c7-11(8,9)10-6-4-2-1-3-5-6/h1-5H,(H2,7,8,9)

> <INCHI_KEY>
CMPQUABWPXYYSH-UHFFFAOYSA-N

> <FORMULA>
C6H7O4P

> <MOLECULAR_WEIGHT>
174.0911

> <EXACT_MASS>
174.008195224

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
14.192463011420504

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
phenoxyphosphonic acid

> <ALOGPS_LOGP>
0.67

> <JCHEM_LOGP>
1.0158153486666668

> <ALOGPS_LOGS>
-1.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.745428145637477

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.788935246714089

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
38.9118

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.64e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phenylphosphate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0310691 (phenylphosphate)

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PDB for NP0310691 (phenylphosphate)
HEADER    PROTEIN                                 06-MAY-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-20         0                                  
HETATM    1  O   UNK     0      -1.334   5.390   0.000  0.00  0.00           O+0
HETATM    2  P   UNK     0       0.000   4.620   0.000  0.00  0.00           P+0
HETATM    3  O   UNK     0      -0.770   3.286   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       0.770   5.954   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    6                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END

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3D PDB for NP0310691 (phenylphosphate)
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SMILES for NP0310691 (phenylphosphate)
OP(O)(=O)OC1=CC=CC=C1
Download
INCHI for NP0310691 (phenylphosphate)
InChI=1S/C6H7O4P/c7-11(8,9)10-6-4-2-1-3-5-6/h1-5H,(H2,7,8,9)
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View in JSmol
Synonyms
ValueSource
MonophenylphosphateChEBI
Phenolic phosphateChEBI
Phenylphosphoric acidChEBI
Phosphoric acid, monophenyl esterChEBI
Monophenylphosphoric acidGenerator
Phenolic phosphoric acidGenerator
Phosphate, monophenyl esterGenerator
Phenylphosphate, monopotassium saltMeSH
Phenylphosphate, ion (2-)MeSH
Phenylphosphate, disodium saltMeSH
Phenylphosphate, dipotassium saltMeSH
PhenylphosphateChEBI
Phenyl phosphoric acidGenerator
Chemical FormulaC6H7O4P
Average Mass174.0911 Da
Monoisotopic Mass174.00820 Da
IUPAC Namephenoxyphosphonic acid
Traditional Namephenylphosphate
CAS Registry NumberNot Available
SMILES
OP(O)(=O)OC1=CC=CC=C1
InChI Identifier
InChI=1S/C6H7O4P/c7-11(8,9)10-6-4-2-1-3-5-6/h1-5H,(H2,7,8,9)
InChI KeyCMPQUABWPXYYSH-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
Mus musculusLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenyl phosphates. These are aromatic organooxygen compounds containing a phosphate group, which is O-esterified with a phenyl group.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassOrganic phosphoric acids and derivatives  
Sub ClassPhosphate esters  
Direct ParentPhenyl phosphates  
Alternative Parents
Substituents
  • Phenyl phosphate
    • 

  • Phenoxy compound
    • 

  • Benzenoid
    • 

  • Monocyclic benzene moiety
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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
logP0.67ALOGPS
logP1.02ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)1.79ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.76 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity38.91 m³·mol⁻¹ChemAxon
Polarizability14.19 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDDB03298  
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC02734  
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12793  
PDB IDNot Available
ChEBI ID37548  
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]