Record Information |
---|
Version | 5.0 |
---|
Status | Detected but not Quantified |
---|
Creation Date | 2021-09-11 04:02:28 UTC |
---|
Update Date | 2021-09-26 23:00:28 UTC |
---|
HMDB ID | HMDB0249530 |
---|
Secondary Accession Numbers | None |
---|
Metabolite Identification |
---|
Common Name | Cadusafos |
---|
Description | cadusafos, also known as ebufos, belongs to the class of organic compounds known as organothiophosphorus compounds. These are organic derivatives of thiophosphonic acid, thiophosphoric acid, dithiophosphoric acid, or phosphorotrithioic acid, or derivatives thereof. Thiophosphonic acid, dithiophosphoric acid, thiophosphoric acid, and phosphorotrithioic acid are thiophosphorus compounds with the formula OP(O)(=S), OP(S)(=S)O, OP(O)(=S)O, and OP(=S)(S)S, respectively. Based on a literature review very few articles have been published on cadusafos. This compound has been identified in human blood as reported by (PMID: 31557052 ). Cadusafos is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Cadusafos 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 | InChI=1S/C10H23O2PS2/c1-6-9(4)14-13(11,12-8-3)15-10(5)7-2/h9-10H,6-8H2,1-5H3 |
---|
Synonyms | Value | Source |
---|
Ebufos | ChEBI | O-Ethyl S,S-bis(1-methylpropyl) dithiophosphate | ChEBI | O-Ethyl-S,S-di-sec-butylphosphorodithioate | ChEBI | Phosphorodithioic acid, O-ethyl-, S,S-bis(1-methylpropyl)ester | ChEBI | S,S-Di-sec-butyl O-ethyl phosphorodithioate | ChEBI | O-Ethyl S,S-bis(1-methylpropyl) dithiophosphoric acid | Generator | O-Ethyl-S,S-di-sec-butylphosphorodithioic acid | Generator | Phosphorodithioate, O-ethyl-, S,S-bis(1-methylpropyl)ester | Generator | S,S-Di-sec-butyl O-ethyl phosphorodithioic acid | Generator | O-Ethyl, S-bis(1-methylpropyl)phosphorodithioate | MeSH |
|
---|
Chemical Formula | C10H23O2PS2 |
---|
Average Molecular Weight | 270.39 |
---|
Monoisotopic Molecular Weight | 270.087709327 |
---|
IUPAC Name | ethyl bis(butan-2-ylsulfanyl)phosphinate |
---|
Traditional Name | cadusafos |
---|
CAS Registry Number | Not Available |
---|
SMILES | CCOP(=O)(SC(C)CC)SC(C)CC |
---|
InChI Identifier | InChI=1S/C10H23O2PS2/c1-6-9(4)14-13(11,12-8-3)15-10(5)7-2/h9-10H,6-8H2,1-5H3 |
---|
InChI Key | KXRPCFINVWWFHQ-UHFFFAOYSA-N |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as organothiophosphorus compounds. These are organic derivatives of thiophosphonic acid, thiophosphoric acid, dithiophosphoric acid, or phosphorotrithioic acid, or derivatives thereof. Thiophosphonic acid, dithiophosphoric acid, thiophosphoric acid, and phosphorotrithioic acid are thiophosphorus compounds with the formula OP(O)(=S), OP(S)(=S)O, OP(O)(=S)O, and OP(=S)(S)S, respectively. |
---|
Kingdom | Organic compounds |
---|
Super Class | Organophosphorus compounds |
---|
Class | Organothiophosphorus compounds |
---|
Sub Class | Not Available |
---|
Direct Parent | Organothiophosphorus compounds |
---|
Alternative Parents | |
---|
Substituents | - Sulfenyl compound
- Organothiophosphorus compound
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organosulfur compound
- Organooxygen compound
- Aliphatic acyclic compound
|
---|
Molecular Framework | Aliphatic acyclic compounds |
---|
External Descriptors | |
---|
Ontology |
---|
Physiological effect | Not Available |
---|
Disposition | |
---|
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 | |
---|
Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatized |
---|
| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - Cadusafos GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a4i-9260000000-11fa334f218af6ba269c | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Cadusafos GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cadusafos 10V, Positive-QTOF | splash10-014r-1590000000-28f709b2676a815f967a | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cadusafos 20V, Positive-QTOF | splash10-0a4i-7940000000-7bd098b918a39eb6e67f | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cadusafos 40V, Positive-QTOF | splash10-0a4i-9100000000-b2dc81a151e06699bf9d | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cadusafos 10V, Negative-QTOF | splash10-02t9-0190000000-f8bb731cf73df9d02a08 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cadusafos 20V, Negative-QTOF | splash10-000f-9300000000-03cbef236d8995118e40 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cadusafos 40V, Negative-QTOF | splash10-000f-9200000000-e187852b5de6908b75ca | 2021-10-12 | Wishart Lab | View Spectrum |
|
---|