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Showing metabocard for Phenyl phosphonothioate (HMDB0256424)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 16:52:26 UTC
Update Date2021-09-26 23:12:04 UTC
HMDB IDHMDB0256424
Secondary Accession NumbersNone
Metabolite Identification
Common NamePhenyl phosphonothioate
DescriptionPhenyl phosphonothioate belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. Based on a literature review a small amount of articles have been published on Phenyl phosphonothioate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Phenyl phosphonothioate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Phenyl phosphonothioate is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0256424 (Phenyl phosphonothioate)

  Mrv1652309112118522D          

 10 10  0  0  0  0            999 V2000
    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
    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    2.0625    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    2.0625    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
M  END
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3D MOL for HMDB0256424 (Phenyl phosphonothioate)

HMDB0256424
     RDKit          3D
Phenyl phosphonothioate
 17 17  0  0  0  0  0  0  0  0999 V2000
    2.7155    1.1035    0.6621 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9635   -0.1092   -0.2321 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.4554   -1.6467    0.2356 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3448    0.0901   -1.9049 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1946    0.0052   -0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3642    0.8225    0.9357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7392    0.8848    1.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6059    0.1610    0.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0394   -0.6536   -0.6841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6665   -0.7227   -0.8222 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3226    1.6566    0.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8342   -2.1607   -0.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2983    1.4110    1.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1709    1.5305    1.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6830    0.2344    0.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6750   -1.2449   -1.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1848   -1.3620   -1.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  1 11  1  0
  3 12  1  0
  6 13  1  0
  7 14  1  0
  8 15  1  0
  9 16  1  0
 10 17  1  0
M  END
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3D SDF for HMDB0256424 (Phenyl phosphonothioate)

  Mrv1652309112118522D          

 10 10  0  0  0  0            999 V2000
    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
    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    2.0625    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    2.0625    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256424

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H7O2PS/c7-9(8,10)6-4-2-1-3-5-6/h1-5H,(H2,7,8,10)

> <INCHI_KEY>
NAKDJXIEBCHXIZ-UHFFFAOYSA-N

> <FORMULA>
C6H7O2PS

> <MOLECULAR_WEIGHT>
174.15

> <EXACT_MASS>
173.990437637

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
15.736008306703695

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
phenylphosphonothioic acid

> <ALOGPS_LOGP>
1.38

> <JCHEM_LOGP>
1.2126000000000003

> <ALOGPS_LOGS>
-2.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.096120031342114

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.152272386873658

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
45.2373

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.64e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phenylphosphonothioic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0256424 (Phenyl phosphonothioate)

HMDB0256424
     RDKit          3D
Phenyl phosphonothioate
 17 17  0  0  0  0  0  0  0  0999 V2000
    2.7155    1.1035    0.6621 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9635   -0.1092   -0.2321 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.4554   -1.6467    0.2356 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3448    0.0901   -1.9049 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1946    0.0052   -0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3642    0.8225    0.9357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7392    0.8848    1.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6059    0.1610    0.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0394   -0.6536   -0.6841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6665   -0.7227   -0.8222 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3226    1.6566    0.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8342   -2.1607   -0.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2983    1.4110    1.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1709    1.5305    1.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6830    0.2344    0.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6750   -1.2449   -1.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1848   -1.3620   -1.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  1 11  1  0
  3 12  1  0
  6 13  1  0
  7 14  1  0
  8 15  1  0
  9 16  1  0
 10 17  1  0
M  END
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PDB for HMDB0256424 (Phenyl phosphonothioate)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       1.334  -0.770   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  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    7  P   UNK     0       1.334   3.850   0.000  0.00  0.00           P+0
HETATM    8  S   UNK     0       1.334   5.390   0.000  0.00  0.00           S+0
HETATM    9  O   UNK     0       2.874   3.850   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -0.206   3.850   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    4    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for HMDB0256424 (Phenyl phosphonothioate)

COMPND    HMDB0256424
HETATM    1  O1  UNL     1       2.716   1.104   0.662  1.00  0.00           O  
HETATM    2  P1  UNL     1       1.964  -0.109  -0.232  1.00  0.00           P  
HETATM    3  O2  UNL     1       2.455  -1.647   0.236  1.00  0.00           O  
HETATM    4  S1  UNL     1       2.345   0.090  -1.905  1.00  0.00           S  
HETATM    5  C1  UNL     1       0.195   0.005  -0.025  1.00  0.00           C  
HETATM    6  C2  UNL     1      -0.364   0.823   0.936  1.00  0.00           C  
HETATM    7  C3  UNL     1      -1.739   0.885   1.066  1.00  0.00           C  
HETATM    8  C4  UNL     1      -2.606   0.161   0.274  1.00  0.00           C  
HETATM    9  C5  UNL     1      -2.039  -0.654  -0.684  1.00  0.00           C  
HETATM   10  C6  UNL     1      -0.666  -0.723  -0.822  1.00  0.00           C  
HETATM   11  H1  UNL     1       3.323   1.657   0.115  1.00  0.00           H  
HETATM   12  H2  UNL     1       2.834  -2.161  -0.520  1.00  0.00           H  
HETATM   13  H3  UNL     1       0.298   1.411   1.582  1.00  0.00           H  
HETATM   14  H4  UNL     1      -2.171   1.531   1.825  1.00  0.00           H  
HETATM   15  H5  UNL     1      -3.683   0.234   0.404  1.00  0.00           H  
HETATM   16  H6  UNL     1      -2.675  -1.245  -1.334  1.00  0.00           H  
HETATM   17  H7  UNL     1      -0.185  -1.362  -1.576  1.00  0.00           H  
CONECT    1    2   11
CONECT    2    3    4    4    5
CONECT    3   12
CONECT    5    6    6   10
CONECT    6    7   13
CONECT    7    8    8   14
CONECT    8    9   15
CONECT    9   10   10   16
CONECT   10   17
END
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SMILES for HMDB0256424 (Phenyl phosphonothioate)

OP(O)(=S)C1=CC=CC=C1
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INCHI for HMDB0256424 (Phenyl phosphonothioate)

InChI=1S/C6H7O2PS/c7-9(8,10)6-4-2-1-3-5-6/h1-5H,(H2,7,8,10)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Phenyl phosphonothioic acidGenerator
PhenylphosphonothioateHMDB
Chemical FormulaC6H7O2PS
Average Molecular Weight174.15
Monoisotopic Molecular Weight173.990437637
IUPAC Namephenylphosphonothioic acid
Traditional Namephenylphosphonothioic acid
CAS Registry NumberNot Available
SMILES
OP(O)(=S)C1=CC=CC=C1
InChI Identifier
InChI=1S/C6H7O2PS/c7-9(8,10)6-4-2-1-3-5-6/h1-5H,(H2,7,8,10)
InChI KeyNAKDJXIEBCHXIZ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassNot Available
Direct ParentBenzene and substituted derivatives
Alternative Parents
Substituents
  • Monocyclic benzene moiety
  • Organothiophosphorus compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organophosphorus compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Phenyl phosphonothioate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0abc-4900000000-201c64aea2a659cf8c822021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Phenyl phosphonothioate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID1153097
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound1378714
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]