| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-19 03:13:44 UTC |
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| Update Date | 2016-11-09 01:14:06 UTC |
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| Accession Number | CHEM009949 |
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| Identification |
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| Common Name | trans-Cyclohexane-1,2-dinitrilotetraacetic acid |
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| Class | Small Molecule |
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| Description | Not Available |
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| Contaminant Sources | |
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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-({2-[bis(carboxymethyl)amino]cyclohexyl}(carboxymethyl)amino)acetate | Generator | | Complexon IV | MetaCyc | | CyDTA | MetaCyc | | CGTA | MetaCyc | | OCTA | MetaCyc | | Komplexon IV | MetaCyc | | 1,2-Diaminocyclohexanetetraacetic acid | MetaCyc | | O-Cyclohexanediaminetetraacetic acid | MetaCyc | | 1,2-Cyclohexanediaminetetraacetic acid | MetaCyc | | 2-[[2-[Bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetate | Generator | | 1,2-Diaminocyclohexanetetraacetate | Generator | | O-Cyclohexanediaminetetraacetate | Generator | | 1,2-Cyclohexanediaminetetraacetate | Generator | | Diaminocyclohexanetetraacetic acid | MeSH | | CDTA, magnesium, sodium salt | MeSH | | Ni-cdta | MeSH | | CDTA, manganese (2-), disodium salt | MeSH | | DCTA | MeSH | | Fe-cdta | MeSH | | Cyclohexanediaminetetraacetic acid | MeSH | | CDTA | MeSH | | GD-CDTA | MeSH | | MN-CDTA | MeSH | | CDTA, calcium salt | MeSH | | CDTA, calcium, sodium salt | MeSH | | Cu-cdta | MeSH | | CDTA, sodium salt | MeSH |
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| Chemical Formula | C14H22N2O8 |
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| Average Molecular Mass | 346.336 g/mol |
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| Monoisotopic Mass | 346.138 g/mol |
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| CAS Registry Number | 13291-61-7 |
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| IUPAC Name | 2-({2-[bis(carboxymethyl)amino]cyclohexyl}(carboxymethyl)amino)acetic acid |
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| Traditional Name | CDTA |
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| SMILES | OC(=O)CN(CC(O)=O)C1CCCCC1N(CC(O)=O)CC(O)=O |
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| InChI Identifier | InChI=1S/C14H22N2O8/c17-11(18)5-15(6-12(19)20)9-3-1-2-4-10(9)16(7-13(21)22)8-14(23)24/h9-10H,1-8H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24) |
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| InChI Key | FCKYPQBAHLOOJQ-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four 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 | Tetracarboxylic acids and derivatives |
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| Direct Parent | Tetracarboxylic acids and derivatives |
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| Alternative Parents | |
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| Substituents | - Tetracarboxylic acid or derivatives
- Alpha-amino acid
- Alpha-amino acid or derivatives
- Cyclohexylamine
- Amino acid or derivatives
- Amino acid
- Tertiary aliphatic amine
- Tertiary amine
- Carboxylic acid
- Organic nitrogen compound
- Organooxygen compound
- Organonitrogen compound
- Hydrocarbon derivative
- Organic oxide
- Carbonyl group
- Organopnictogen compound
- Amine
- Organic oxygen compound
- Aliphatic homomonocyclic compound
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| Molecular Framework | Aliphatic homomonocyclic 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 | splash10-0f6t-0049000000-a116c772fb7e5fec1b6b | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03xr-1694000000-72289a9c8dfd04c8272c | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0aor-2890000000-f29447f71638d80bb95f | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-0009000000-3f117d4163055f4a116d | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0002-0139000000-239bbe32729a5ea509d4 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-02ai-9865000000-681725d0cd278e906e75 | 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 | 10213 |
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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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