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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 08:51:22 UTC

Update Date

2021-09-26 23:03:31 UTC

HMDB ID

HMDB0251495

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Dithiophosphoric acid

Description

Dithiophosphoric acid, also known as dithiophosphate or phosphorodithioic acid, belongs to the class of inorganic compounds known as non-metal dithiophosphates. These are inorganic compounds in which the largest oxoanion is dithiophosphate, and in which the heaviest atom not in an oxoanion is a non-metal element. Based on a literature review a significant number of articles have been published on Dithiophosphoric acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Dithiophosphoric acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Dithiophosphoric acid 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

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

View in JSmol View Stereo Labels

Synonyms

Value	Source
Dithioorthophosphoric acid	ChEBI
HSP(S)(OH)2	ChEBI
Phosphorodithioic acid	ChEBI
Dithioorthophosphate	Generator
Phosphorodithioate	Generator
Dithiophosphate	Generator
Phosphorodithioic acid, zinc salt	HMDB
Phosphorodithioic acid, zinc salt (2:1)	HMDB
Zinc dithiophosphate	HMDB

Chemical Formula

H₃O₂PS₂

Average Molecular Weight

130.12

Monoisotopic Molecular Weight

129.931208683

IUPAC Name

sulfanylphosphonothioic acid

Traditional Name

sulfanylphosphonothioic acid

CAS Registry Number

Not Available

SMILES

OP(O)(S)=S

InChI Identifier

InChI=1S/H3O2PS2/c1-3(2,4)5/h(H3,1,2,4,5)

InChI Key

NAGJZTKCGNOGPW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of inorganic compounds known as non-metal dithiophosphates. These are inorganic compounds in which the largest oxoanion is dithiophosphate, and in which the heaviest atom not in an oxoanion is a non-metal element.

Kingdom

Inorganic compounds

Super Class

Homogeneous non-metal compounds

Class

Non-metal oxoanionic compounds

Sub Class

Non-metal dithiophosphates

Direct Parent

Non-metal dithiophosphates

Alternative Parents

Not Available

Substituents

Non-metal dithiophosphate

Molecular Framework

Not Available

External Descriptors

phosphorothioic acid (CHEBI:74944 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	0.62	ChemAxon
pKa (Strongest Acidic)	1.36	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	26.63 m³·mol⁻¹	ChemAxon
Polarizability	9.89 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	117.898	30932474
DeepCCS	[M-H]-	116.022	30932474
DeepCCS	[M-2H]-	151.397	30932474
DeepCCS	[M+Na]+	125.398	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dithiophosphoric acid	OP(O)(S)=S	1967.8	Standard polar	33892256
Dithiophosphoric acid	OP(O)(S)=S	1028.0	Standard non polar	33892256
Dithiophosphoric acid	OP(O)(S)=S	1311.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Dithiophosphoric acid,1TMS,isomer #1	C[Si](C)(C)OP(O)(=S)S	1338.3	Semi standard non polar	33892256
Dithiophosphoric acid,1TMS,isomer #1	C[Si](C)(C)OP(O)(=S)S	1187.0	Standard non polar	33892256
Dithiophosphoric acid,1TMS,isomer #1	C[Si](C)(C)OP(O)(=S)S	1896.4	Standard polar	33892256
Dithiophosphoric acid,1TMS,isomer #2	C[Si](C)(C)SP(O)(O)=S	1391.1	Semi standard non polar	33892256
Dithiophosphoric acid,1TMS,isomer #2	C[Si](C)(C)SP(O)(O)=S	1266.2	Standard non polar	33892256
Dithiophosphoric acid,1TMS,isomer #2	C[Si](C)(C)SP(O)(O)=S	1997.7	Standard polar	33892256
Dithiophosphoric acid,2TMS,isomer #1	C[Si](C)(C)OP(=S)(S)O[Si](C)(C)C	1404.7	Semi standard non polar	33892256
Dithiophosphoric acid,2TMS,isomer #1	C[Si](C)(C)OP(=S)(S)O[Si](C)(C)C	1336.9	Standard non polar	33892256
Dithiophosphoric acid,2TMS,isomer #1	C[Si](C)(C)OP(=S)(S)O[Si](C)(C)C	1671.0	Standard polar	33892256
Dithiophosphoric acid,2TMS,isomer #2	C[Si](C)(C)OP(O)(=S)S[Si](C)(C)C	1433.9	Semi standard non polar	33892256
Dithiophosphoric acid,2TMS,isomer #2	C[Si](C)(C)OP(O)(=S)S[Si](C)(C)C	1402.0	Standard non polar	33892256
Dithiophosphoric acid,2TMS,isomer #2	C[Si](C)(C)OP(O)(=S)S[Si](C)(C)C	1679.2	Standard polar	33892256
Dithiophosphoric acid,3TMS,isomer #1	C[Si](C)(C)OP(=S)(O[Si](C)(C)C)S[Si](C)(C)C	1478.2	Semi standard non polar	33892256
Dithiophosphoric acid,3TMS,isomer #1	C[Si](C)(C)OP(=S)(O[Si](C)(C)C)S[Si](C)(C)C	1488.4	Standard non polar	33892256
Dithiophosphoric acid,3TMS,isomer #1	C[Si](C)(C)OP(=S)(O[Si](C)(C)C)S[Si](C)(C)C	1504.2	Standard polar	33892256
Dithiophosphoric acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP(O)(=S)S	1562.9	Semi standard non polar	33892256
Dithiophosphoric acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP(O)(=S)S	1447.8	Standard non polar	33892256
Dithiophosphoric acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP(O)(=S)S	2085.2	Standard polar	33892256
Dithiophosphoric acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)SP(O)(O)=S	1601.8	Semi standard non polar	33892256
Dithiophosphoric acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)SP(O)(O)=S	1567.8	Standard non polar	33892256
Dithiophosphoric acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)SP(O)(O)=S	2133.4	Standard polar	33892256
Dithiophosphoric acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP(=S)(S)O[Si](C)(C)C(C)(C)C	1873.2	Semi standard non polar	33892256
Dithiophosphoric acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP(=S)(S)O[Si](C)(C)C(C)(C)C	1819.6	Standard non polar	33892256
Dithiophosphoric acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP(=S)(S)O[Si](C)(C)C(C)(C)C	1969.1	Standard polar	33892256
Dithiophosphoric acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OP(O)(=S)S[Si](C)(C)C(C)(C)C	1906.0	Semi standard non polar	33892256
Dithiophosphoric acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OP(O)(=S)S[Si](C)(C)C(C)(C)C	1903.0	Standard non polar	33892256
Dithiophosphoric acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OP(O)(=S)S[Si](C)(C)C(C)(C)C	1961.7	Standard polar	33892256
Dithiophosphoric acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP(=S)(O[Si](C)(C)C(C)(C)C)S[Si](C)(C)C(C)(C)C	2127.5	Semi standard non polar	33892256
Dithiophosphoric acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP(=S)(O[Si](C)(C)C(C)(C)C)S[Si](C)(C)C(C)(C)C	2128.4	Standard non polar	33892256
Dithiophosphoric acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP(=S)(O[Si](C)(C)C(C)(C)C)S[Si](C)(C)C(C)(C)C	1910.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Dithiophosphoric acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-2900000000-e05a0fd3b5086f4ef5f9	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dithiophosphoric acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dithiophosphoric acid 10V, Positive-QTOF	splash10-001i-0900000000-76cec8c7b76f453146b2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dithiophosphoric acid 20V, Positive-QTOF	splash10-001i-4900000000-7fcaac1c2010b57a7553	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dithiophosphoric acid 40V, Positive-QTOF	splash10-002b-9000000000-6ba343ad75b8cb6b874f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dithiophosphoric acid 10V, Negative-QTOF	splash10-004i-4900000000-3a8d1c8c9a14c699d2e6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dithiophosphoric acid 20V, Negative-QTOF	splash10-0006-9000000000-7ed10e2dbf916ab00db8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dithiophosphoric acid 40V, Negative-QTOF	splash10-0006-9400000000-7d42239ffa8896844d2b	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

134077

KEGG Compound ID

Not Available

BioCyc ID

CPD-3735

BiGG ID

Not Available

Wikipedia Link

Thiophosphate

METLIN ID

Not Available

PubChem Compound

152119

PDB ID

Not Available

ChEBI ID

74944

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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 ]

Showing metabocard for Dithiophosphoric acid (HMDB0251495)

MOL for HMDB0251495 (Dithiophosphoric acid)

3D MOL for HMDB0251495 (Dithiophosphoric acid)

3D SDF for HMDB0251495 (Dithiophosphoric acid)

3D-SDF for HMDB0251495 (Dithiophosphoric acid)

PDB for HMDB0251495 (Dithiophosphoric acid)

3D PDB for HMDB0251495 (Dithiophosphoric acid)

SMILES for HMDB0251495 (Dithiophosphoric acid)

INCHI for HMDB0251495 (Dithiophosphoric acid)

Structure for HMDB0251495 (Dithiophosphoric acid)

3D Structure for HMDB0251495 (Dithiophosphoric acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra