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Showing metabocard for Thiophosphoryl chloride (HMDB0259029)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 20:56:05 UTC
Update Date2022-11-23 22:29:20 UTC
HMDB IDHMDB0259029
Secondary Accession NumbersNone
Metabolite Identification
Common NameThiophosphoryl chloride
Descriptionphosphorothioyl trichloride belongs to the class of inorganic compounds known as other non-metal halides. These are inorganic compounds containing 'other non-metals' and halogen. Based on a literature review very few articles have been published on phosphorothioyl trichloride. This compound has been identified in human blood as reported by (PMID: 31557052 ). Thiophosphoryl chloride is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Thiophosphoryl chloride 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 HMDB0259029 (Thiophosphoryl chloride)


  Mrv1572004191603282D          

  5  4  0  0  0  0            999 V2000
    0.8250   -0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0000    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
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  4  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
M  END
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3D MOL for HMDB0259029 (Thiophosphoryl chloride)

HMDB0259029
     RDKit          3D
THIOPHOSPHORYL CHLORIDE
  5  4  0  0  0  0  0  0  0  0999 V2000
   -0.1275   -0.0181    1.7998 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0152    0.0152    0.0728 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.6830   -1.0101   -0.5369 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1186    1.9620   -0.6135 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6588   -0.9490   -0.7221 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
M  END
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3D SDF for HMDB0259029 (Thiophosphoryl chloride)


  Mrv1572004191603282D          

  5  4  0  0  0  0            999 V2000
    0.8250   -0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0000    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
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  4  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259029

> <DATABASE_NAME>
hmdb

> <SMILES>
ClP(Cl)(Cl)=S

> <INCHI_IDENTIFIER>
InChI=1S/Cl3PS/c1-4(2,3)5

> <INCHI_KEY>
WQYSXVGEZYESBR-UHFFFAOYSA-N

> <FORMULA>
Cl3PS

> <MOLECULAR_WEIGHT>
169.38

> <EXACT_MASS>
167.8523913

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
11.512193486351904

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
phosphorothioyl trichloride

> <ALOGPS_LOGP>
2.54

> <JCHEM_LOGP>
2.1659546966666663

> <ALOGPS_LOGS>
-2.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
33.3579

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.50e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
thiophosphoryl chloride

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0259029 (Thiophosphoryl chloride)

HMDB0259029
     RDKit          3D
THIOPHOSPHORYL CHLORIDE
  5  4  0  0  0  0  0  0  0  0999 V2000
   -0.1275   -0.0181    1.7998 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0152    0.0152    0.0728 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.6830   -1.0101   -0.5369 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1186    1.9620   -0.6135 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6588   -0.9490   -0.7221 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
M  END
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PDB for HMDB0259029 (Thiophosphoryl chloride)

HEADER    PROTEIN                                 19-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-16         0                                  
HETATM    1 Cl   UNK     0       1.540  -1.540   0.000  0.00  0.00          Cl+0
HETATM    2 Cl   UNK     0       1.540   1.540   0.000  0.00  0.00          Cl+0
HETATM    3 Cl   UNK     0       3.080  -0.000   0.000  0.00  0.00          Cl+0
HETATM    4  P   UNK     0       1.540   0.000   0.000  0.00  0.00           P+0
HETATM    5  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
CONECT    1    4                                                            
CONECT    2    4                                                            
CONECT    3    4                                                            
CONECT    4    1    2    3    5                                             
CONECT    5    4                                                            
MASTER        0    0    0    0    0    0    0    0    5    0    8    0
END
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3D PDB for HMDB0259029 (Thiophosphoryl chloride)

COMPND    HMDB0259029
HETATM    1  S1  UNL     1      -0.128  -0.018   1.800  1.00  0.00           S  
HETATM    2  P1  UNL     1      -0.015   0.015   0.073  1.00  0.00           P  
HETATM    3 CL1  UNL     1       1.683  -1.010  -0.537  1.00  0.00          CL  
HETATM    4 CL2  UNL     1       0.119   1.962  -0.614  1.00  0.00          CL  
HETATM    5 CL3  UNL     1      -1.659  -0.949  -0.722  1.00  0.00          CL  
CONECT    1    2    2
CONECT    2    3    4    5
END
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SMILES for HMDB0259029 (Thiophosphoryl chloride)

ClP(Cl)(Cl)=S
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INCHI for HMDB0259029 (Thiophosphoryl chloride)

InChI=1S/Cl3PS/c1-4(2,3)5
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Phosphorus thiotrichlorideMeSH
Phosphoryl thiotrichlorideMeSH
Thiophosphoryl chlorideMeSH
Chemical FormulaCl3PS
Average Molecular Weight169.38
Monoisotopic Molecular Weight167.8523913
IUPAC Namephosphorothioyl trichloride
Traditional Namethiophosphoryl chloride
CAS Registry NumberNot Available
SMILES
ClP(Cl)(Cl)=S
InChI Identifier
InChI=1S/Cl3PS/c1-4(2,3)5
InChI KeyWQYSXVGEZYESBR-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of inorganic compounds known as other non-metal halides. These are inorganic compounds containing 'other non-metals' and halogen.
KingdomInorganic compounds
Super ClassHomogeneous non-metal compounds
ClassOther non-metal halides
Sub ClassNot Available
Direct ParentOther non-metal halides
Alternative ParentsNot Available
Substituents
  • Other non-metal halide
Molecular FrameworkNot Available
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
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
PropertyValueSource
logP2.54ALOGPS
logP2.17ChemAxon
logS-2.6ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity33.36 m³·mol⁻¹ChemAxon
Polarizability11.51 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+119.80230932474
DeepCCS[M-H]-117.93930932474
DeepCCS[M-2H]-153.31630932474
DeepCCS[M+Na]+127.39330932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
THIOPHOSPHORYL CHLORIDEClP(Cl)(Cl)=S1216.9Standard polar33892256
THIOPHOSPHORYL CHLORIDEClP(Cl)(Cl)=S849.2Standard non polar33892256
THIOPHOSPHORYL CHLORIDEClP(Cl)(Cl)=S944.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Thiophosphoryl chloride GC-MS (Non-derivatized) - 70eV, Positivesplash10-014i-0900000000-e1b5603871edeb17601c2021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Thiophosphoryl chloride GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thiophosphoryl chloride 10V, Positive-QTOFsplash10-014i-0900000000-b7f00360324715e890d82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thiophosphoryl chloride 20V, Positive-QTOFsplash10-014i-0900000000-b7f00360324715e890d82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thiophosphoryl chloride 40V, Positive-QTOFsplash10-014i-0900000000-b7f00360324715e890d82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thiophosphoryl chloride 10V, Negative-QTOFsplash10-014i-0900000000-2172f4bd649ae840b2dd2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thiophosphoryl chloride 20V, Negative-QTOFsplash10-014i-0900000000-2172f4bd649ae840b2dd2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thiophosphoryl chloride 40V, Negative-QTOFsplash10-014i-0900000000-2172f4bd649ae840b2dd2016-08-03Wishart 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 ID18729
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
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 ]