| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-22 05:18:12 UTC |
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| Update Date | 2016-11-09 01:15:49 UTC |
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| Accession Number | CHEM018513 |
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| Identification |
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| Common Name | Midafotel |
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| Class | Small Molecule |
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| Description | Not Available |
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| Contaminant Sources | - ToxCast & Tox21 Chemicals
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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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| (2R)-4-[(2E)-3-Phosphonoprop-2-en-1-yl]piperazine-2-carboxylate | Generator | | SDZ EAA 494 | MeSH | | 4-(3-Phosphonoprop-2-enyl)piperazine-2-carboxylic acid | MeSH | | SDZ EAA 494, (R-(e))-isomer | MeSH | | D-CPP-Ene | MeSH | | SDZ EAA 494, (e)-isomer | MeSH | | Cppene | MeSH | | 3-(2-Carboxypiperazine-4-yl)-1-propenyl-1-phosphonic acid | MeSH | | SDZ EAA 494, (S-(e))-isomer | MeSH |
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| Chemical Formula | C8H15N2O5P |
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| Average Molecular Mass | 250.191 g/mol |
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| Monoisotopic Mass | 250.072 g/mol |
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| CAS Registry Number | 117414-74-1 |
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| IUPAC Name | (2R)-4-[(2E)-3-phosphonoprop-2-en-1-yl]piperazine-2-carboxylic acid |
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| Traditional Name | (2R)-4-[(2E)-3-phosphonoprop-2-en-1-yl]piperazine-2-carboxylic acid |
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| SMILES | [H]\C(CN1CCN[C@]([H])(C1)C(O)=O)=C(\[H])P(O)(O)=O |
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| InChI Identifier | InChI=1S/C8H15N2O5P/c11-8(12)7-6-10(4-2-9-7)3-1-5-16(13,14)15/h1,5,7,9H,2-4,6H2,(H,11,12)(H2,13,14,15)/b5-1+/t7-/m1/s1 |
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| InChI Key | VZXMZMJSGLFKQI-ABVWVHJUSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as d-alpha-amino acids. These are alpha amino acids which have the D-configuration of the alpha-carbon atom. |
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| Kingdom | Organic compounds |
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| Super Class | Organic acids and derivatives |
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| Class | Carboxylic acids and derivatives |
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| Sub Class | Amino acids, peptides, and analogues |
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| Direct Parent | D-alpha-amino acids |
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| Alternative Parents | |
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| Substituents | - D-alpha-amino acid
- Piperazine-2-carboxylic acid
- N-alkylpiperazine
- 1,4-diazinane
- Piperazine
- Organophosphonic acid
- Organophosphonic acid derivative
- Amino acid
- Tertiary amine
- Tertiary aliphatic amine
- Carboxylic acid
- Secondary aliphatic amine
- Monocarboxylic acid or derivatives
- Secondary amine
- Azacycle
- Organoheterocyclic compound
- Organooxygen compound
- Organonitrogen compound
- Organopnictogen compound
- Organic oxygen compound
- Carbonyl group
- Organophosphorus compound
- Organic oxide
- Hydrocarbon derivative
- Amine
- Organic nitrogen compound
- Aliphatic heteromonocyclic compound
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| Molecular Framework | Aliphatic heteromonocyclic 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 | splash10-0udi-0390000000-f21681209a0685c4085f | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0kn9-3960000000-f40a8a6d97aa6e40584a | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-006x-9700000000-4bacccc8f8d6180a9c7b | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-2190000000-033e7e545daba84801db | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-003r-8690000000-05e109a34a2bba5b51b9 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004i-9100000000-7d2c67473d4cc4ad3072 | 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 | 6435801 |
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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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