| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-19 01:43:43 UTC |
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| Update Date | 2016-11-09 01:09:20 UTC |
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| Accession Number | CHEM004399 |
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| Identification |
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| Common Name | Ammonium citrate, dibasic |
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| Class | Small Molecule |
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| Description | A citrate salt in which two of the three carboxy groups are deprotonated and associated with ammonium ions as counter-cations. |
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| Contaminant Sources | - Clean Air Act Chemicals
- EAFUS Chemicals
- FooDB Chemicals
- HPV EPA Chemicals
- OECD HPV Chemicals
- 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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| 2-Hydroxy-1,2,3-propanetricarboxylic acid, diammonium salt | ChEBI | | Ammonium citrate dibasic | ChEBI | | Ammonium hydrogen citrate | ChEBI | | Ammonium monohydrogen citrate | ChEBI | | Ammonium monohydrogencitrate | ChEBI | | Citric acid diammonium salt | ChEBI | | Diammonium hydrogen citrate | ChEBI | | Dibasic ammonium citrate | ChEBI | | Microstop | ChEBI | | 2-Hydroxy-1,2,3-propanetricarboxylate, diammonium salt | Generator | | Ammonium citric acid dibasic | Generator | | Ammonium hydrogen citric acid | Generator | | Ammonium monohydrogen citric acid | Generator | | Ammonium monohydrogencitric acid | Generator | | Citrate diammonium salt | Generator | | Diammonium hydrogen citric acid | Generator | | Dibasic ammonium citric acid | Generator | | Ammonium citric acid, dibasic | Generator | | Ammonium citrate, dibasic | ChEBI | | Diammonium 3-carboxy-3-hydroxypentanedioic acid | Generator | | DA-H-C CPD | MeSH |
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| Chemical Formula | C6H14N2O7 |
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| Average Molecular Mass | 226.185 g/mol |
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| Monoisotopic Mass | 226.080 g/mol |
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| CAS Registry Number | 3012-65-5 |
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| IUPAC Name | diammonium 3-carboxy-3-hydroxypentanedioate |
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| Traditional Name | diammonium 3-carboxy-3-hydroxypentanedioate |
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| SMILES | [NH4+].[NH4+].OC(=O)C(O)(CC([O-])=O)CC([O-])=O |
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| InChI Identifier | InChI=1S/C6H8O7.2H3N/c7-3(8)1-6(13,5(11)12)2-4(9)10;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);2*1H3 |
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| InChI Key | YXVFQADLFFNVDS-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. |
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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 | Tricarboxylic acids and derivatives |
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| Direct Parent | Tricarboxylic acids and derivatives |
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| Alternative Parents | |
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| Substituents | - Tricarboxylic acid or derivatives
- Hydroxy acid
- Alpha-hydroxy acid
- Tertiary alcohol
- Carboxylic acid
- Organic nitrogen compound
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Alcohol
- Aliphatic acyclic compound
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| Molecular Framework | Aliphatic acyclic compounds |
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| External Descriptors | |
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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 GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-004i-4690000000-dd2364264def4936eb44 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-004i-0090000000-3566c06a35f4abf7aae5 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-004i-0090000000-3566c06a35f4abf7aae5 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-004i-0090000000-3566c06a35f4abf7aae5 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-0090000000-58d0ef05e1dd57e1c480 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004i-0090000000-58d0ef05e1dd57e1c480 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004i-0090000000-58d0ef05e1dd57e1c480 | 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 | HMDB0032172 |
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| FooDB ID | FDB008943 |
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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 | 63076 |
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| PubChem Compound ID | 18171 |
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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 | |
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