| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-19 03:50:48 UTC |
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| Update Date | 2016-11-09 01:14:31 UTC |
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| Accession Number | CHEM012172 |
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| Identification |
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| Common Name | Phosphonic acid, [1,6-hexanediylbis[nitrilobis(methylene)]]tetrakis-, potassium salt |
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| Class | Small Molecule |
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| Description | Not Available |
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| Contaminant Sources | - HPV EPA Chemicals
- STOFF IDENT Compounds
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| Contaminant Type | Not Available |
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| Chemical Structure | |
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| Synonyms | | Value | Source |
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| [({6-[bis(phosphonomethyl)amino]hexyl}(phosphonomethyl)amino)methyl]phosphonate | Generator |
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| Chemical Formula | C10H28N2O12P4 |
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| Average Molecular Mass | 492.231 g/mol |
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| Monoisotopic Mass | 492.059 g/mol |
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| CAS Registry Number | 38820-59-6 |
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| IUPAC Name | [({6-[bis(phosphonomethyl)amino]hexyl}(phosphonomethyl)amino)methyl]phosphonic acid |
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| Traditional Name | ({6-[bis(phosphonomethyl)amino]hexyl}(phosphonomethyl)amino)methylphosphonic acid |
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| SMILES | OP(O)(=O)CN(CCCCCCN(CP(O)(O)=O)CP(O)(O)=O)CP(O)(O)=O |
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| InChI Identifier | InChI=1S/C10H28N2O12P4/c13-25(14,15)7-11(8-26(16,17)18)5-3-1-2-4-6-12(9-27(19,20)21)10-28(22,23)24/h1-10H2,(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24) |
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| InChI Key | KIDJHPQACZGFTI-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as organic phosphonic acids. These are organic compounds containing phosphonic acid. |
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| Kingdom | Organic compounds |
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| Super Class | Organic acids and derivatives |
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| Class | Organic phosphonic acids and derivatives |
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| Sub Class | Organic phosphonic acids |
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| Direct Parent | Organic phosphonic acids |
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| Alternative Parents | |
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| Substituents | - Organophosphonic acid
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organophosphorus compound
- Organonitrogen compound
- Aliphatic acyclic compound
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| Molecular Framework | Aliphatic acyclic compounds |
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| External Descriptors | Not Available |
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| Biological Properties |
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| Status | Detected and Not Quantified |
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| Origin | Not Available |
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| Cellular Locations | Not Available |
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| Biofluid Locations | Not Available |
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| Tissue Locations | Not Available |
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| Pathways | Not Available |
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| Applications | Not Available |
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| Biological Roles | Not Available |
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| Chemical Roles | Not Available |
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| Physical Properties |
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| State | Not Available |
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| Appearance | Not Available |
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| Experimental Properties | | Property | Value |
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| Melting Point | Not Available | | Boiling Point | Not Available | | Solubility | Not Available |
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| Predicted Properties | |
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| Spectra |
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| Spectra | | Spectrum Type | Description | Splash Key | View |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0006-0000900000-32f11fd996dd479d6fbb | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000x-9345600000-793343fe30f925a75cd5 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0udr-4692000000-09ebd4dd747f40b6bf60 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-2000900000-12c3554b74cc4d7c9739 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004i-9004500000-a352f177dd43464504f8 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004i-9000000000-851c025db91b254ca5a2 | Spectrum |
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| Toxicity Profile |
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| Route of Exposure | Not Available |
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| Mechanism of Toxicity | Not Available |
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| Metabolism | Not Available |
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| Toxicity Values | Not Available |
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| Lethal Dose | Not Available |
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| Carcinogenicity (IARC Classification) | Not Available |
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| Uses/Sources | Not Available |
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| Minimum Risk Level | Not Available |
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| Health Effects | Not Available |
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| Symptoms | Not Available |
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| Treatment | Not Available |
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| Concentrations |
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| Not Available |
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| External Links |
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| DrugBank ID | Not Available |
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| HMDB ID | Not Available |
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| FooDB ID | Not Available |
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| Phenol Explorer ID | Not Available |
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| KNApSAcK ID | Not Available |
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| BiGG ID | Not Available |
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| BioCyc ID | Not Available |
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| METLIN ID | Not Available |
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| PDB ID | Not Available |
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| Wikipedia Link | Not Available |
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| Chemspider ID | Not Available |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | 90209 |
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| Kegg Compound ID | Not Available |
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| YMDB ID | Not Available |
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| ECMDB ID | Not Available |
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| References |
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| Synthesis Reference | Not Available |
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| MSDS | Not Available |
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| General References | Not Available |
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