| Record Information |
|---|
| Version | 1.0 |
|---|
| Creation Date | 2016-06-03 12:40:34 UTC |
|---|
| Update Date | 2016-11-09 01:23:14 UTC |
|---|
| Accession Number | CHEM044905 |
|---|
| Identification |
|---|
| Common Name | 1,4-diisobutyl-2,3,5,6-tetrahydroxy-1,4-dioxo-1,4-diphosphorinane |
|---|
| Class | Small Molecule |
|---|
| Description | Not Available |
|---|
| Contaminant Sources | |
|---|
| Contaminant Type | Not Available |
|---|
| Chemical Structure | |
|---|
| Synonyms | Not Available |
|---|
| Chemical Formula | C12H26O6P2 |
|---|
| Average Molecular Mass | 328.282 g/mol |
|---|
| Monoisotopic Mass | 328.120 g/mol |
|---|
| CAS Registry Number | Not Available |
|---|
| IUPAC Name | 2,3,5,6-tetrahydroxy-1,4-bis(2-methylpropyl)-1lambda5,4lambda5-diphosphinane-1,4-dione |
|---|
| Traditional Name | 2,3,5,6-tetrahydroxy-1,4-bis(2-methylpropyl)-1lambda5,4lambda5-diphosphinane-1,4-dione |
|---|
| SMILES | CC(C)CP1(=O)C(O)C(O)P(=O)(CC(C)C)C(O)C1O |
|---|
| InChI Identifier | InChI=1S/C12H26O6P2/c1-7(2)5-19(17)9(13)11(15)20(18,6-8(3)4)12(16)10(19)14/h7-16H,5-6H2,1-4H3 |
|---|
| InChI Key | YLYUAJJICVNRHL-UHFFFAOYSA-N |
|---|
| Chemical Taxonomy |
|---|
| Description | belongs to the class of organic compounds known as organophosphine oxides. These are organic compounds containing the phosphine oxide group, with the general formula R3P=O or R3P+O-. |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Organophosphorus compounds |
|---|
| Class | Organic phosphines and derivatives |
|---|
| Sub Class | Organophosphine oxides |
|---|
| Direct Parent | Organophosphine oxides |
|---|
| Alternative Parents | |
|---|
| Substituents | - Organophosphine oxide
- Phosphacycle
- Organoheterocyclic compound
- Polyol
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Aliphatic heteromonocyclic compound
|
|---|
| Molecular Framework | Aliphatic heteromonocyclic compounds |
|---|
| External Descriptors | Not Available |
|---|
| Biological Properties |
|---|
| Status | Detected and Not Quantified |
|---|
| Origin | Not Available |
|---|
| Cellular Locations | Not Available |
|---|
| Biofluid Locations | Not Available |
|---|
| Tissue Locations | Not Available |
|---|
| Pathways | Not Available |
|---|
| Applications | Not Available |
|---|
| Biological Roles | Not Available |
|---|
| Chemical Roles | Not Available |
|---|
| Physical Properties |
|---|
| State | Not Available |
|---|
| Appearance | Not Available |
|---|
| Experimental Properties | | Property | Value |
|---|
| Melting Point | Not Available | | Boiling Point | Not Available | | Solubility | Not Available |
|
|---|
| Predicted Properties | |
|---|
| Spectra |
|---|
| Spectra | | Spectrum Type | Description | Splash Key | View |
|---|
| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-014i-0900000000-2f6817b6fe6f68ccc097 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0101-1984000000-2baded886cece1e219a8 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4i-7900000000-66daf037b6de869f7a4c | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0059-1829000000-3f3cdd98985f104a2e3b | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0bt9-3900000000-c4c1ae21df3c9b4e1518 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-03di-3090000000-ebac5cc195f0a8914bb3 | Spectrum |
|
|---|
| Toxicity Profile |
|---|
| Route of Exposure | Not Available |
|---|
| Mechanism of Toxicity | Not Available |
|---|
| Metabolism | Not Available |
|---|
| Toxicity Values | Not Available |
|---|
| Lethal Dose | Not Available |
|---|
| Carcinogenicity (IARC Classification) | Not Available |
|---|
| Uses/Sources | Not Available |
|---|
| Minimum Risk Level | Not Available |
|---|
| Health Effects | Not Available |
|---|
| Symptoms | Not Available |
|---|
| Treatment | Not Available |
|---|
| Concentrations |
|---|
| Not Available |
|---|
| External Links |
|---|
| DrugBank ID | Not Available |
|---|
| HMDB ID | Not Available |
|---|
| FooDB ID | Not Available |
|---|
| Phenol Explorer ID | Not Available |
|---|
| KNApSAcK ID | Not Available |
|---|
| BiGG ID | Not Available |
|---|
| BioCyc ID | Not Available |
|---|
| METLIN ID | Not Available |
|---|
| PDB ID | Not Available |
|---|
| Wikipedia Link | Not Available |
|---|
| Chemspider ID | Not Available |
|---|
| ChEBI ID | Not Available |
|---|
| PubChem Compound ID | 15099962 |
|---|
| Kegg Compound ID | Not Available |
|---|
| YMDB ID | Not Available |
|---|
| ECMDB ID | Not Available |
|---|
| References |
|---|
| Synthesis Reference | Not Available |
|---|
| MSDS | Not Available |
|---|
| General References | Not Available |
|---|
