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Molecule
Calcium Disodium Edta
CAS: 62-33-9 · C10H12CaN2Na2O8
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 62-33-9
- Molecular Formula
- C10H12CaN2Na2O8
- Molecular Mass
- 374.27 g/mol
Identifiers
CAS Registry Number
62-33-9
SMILES
O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Ca+2].[Na+].[Na+]
InChI Key
SHWNNYZBHZIQQV-UHFFFAOYSA-J
InChI
InChI=1S/C10H16N2O8.Ca.2Na/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;;;/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);;;/q;+2;2*+1/p-4
Names and Synonyms
- Calcium Disodium Edta Synonym
- Calciate(2-), [[N,N′-1,2-ethanediylbis[N-[(carboxy-κO)methyl]glycinato-κN,κO]](4-)]-, sodium (1:2), (OC-6-21)- Synonym
- Calciate(2-), [(ethylenedinitrilo)tetraacetato]-, disodium Synonym
- Calciate(2-), [[N,N′-1,2-ethanediylbis[N-(carboxymethyl)glycinato]](4-)-N,N′,O,O′,ON,ON′]-, disodium, (OC-6-21)- Synonym
- Disodium [(ethylenedinitrilo)tetraacetato]calciate Synonym
- Calciate(2-), [[N,N′-1,2-ethanediylbis[N-[(carboxy-κO)methyl]glycinato-κN,κO]](4-)]-, disodium, (OC-6-21)- Synonym
- Calcium disodium EDTA Synonym
- Calcium disodium ethylenediaminetetraacetate Synonym
- Edathamil calcium disodium Synonym
- Sodium calcium edetate Synonym
- Calcium disodium Versenate Synonym
- Calcium EDTA Synonym
- Disodium calcium EDTA Synonym
- Disodium calcium ethylenediaminetetraacetate Synonym
- EDTA calcium disodium salt Synonym
- Edetamin Synonym
- Calcium sodium edetate Synonym
- Calcium disodium edetate Synonym
- Calcium sodium EDTA Synonym
- Calcium disodium edathamil Synonym
- Edetate calcium Synonym
- Monocalcium disodium EDTA Synonym
- Tetacin-calcium Synonym
- Ethylenediaminetetraacetic acid calcium disodium salt Synonym
- (Ethylenedinitrilo)tetraacetic acid calcium disodium salt Synonym
- Calcitetracemate disodium Synonym
- Calcium disodium (ethylenedinitrilo)tetraacetate Synonym
- Edetic acid calcium disodium salt Synonym
- Mosatil Synonym
- Antallin Synonym
- Sormetal Synonym
- EDTA disodium calcium salt Synonym
- Ethylenediaminetetraacetic acid calcium sodium salt (1:1:2) Synonym
- Edtacal Synonym
- Tetazine Synonym
- Tetacin Synonym
- Glycine, N,N′-1,2-ethanediylbis[N-(carboxymethyl)-, calcium sodium salt (1:1:2) Synonym
- Disodium monocalcium EDTA Synonym
- Adsorbonac Synonym
- Calcium titriplex Synonym
- Edetamine Synonym
- Ledclair Synonym
- Versene CA Synonym
- Ethylenediaminetetraacetic acid disodium monocalcium salt Synonym
- Calcium disodium ethylenediaminetetraacetic acid Synonym
- EDTA calcium Synonym
- Edathamiol calcium disodium Synonym
- Edetate calcium disodium Synonym
- NSC 310151 Synonym
- Disodium calcium edetate Synonym
- Detoxamin Synonym
- EDTA disodium calcium Synonym
- calcium EDTA disodium salt Synonym
- disodium EDTA calcium Synonym
- EDTA-Ca Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 374.27 g/mol | CAS Common Chemistry |
| 382.334 g/mol | chempirical lib | |
| Canonical SMILES | [Na+].O=C1[O-][Ca+2]2345[O-]C(=O)C[N]5(C1)CC[N]4(CC(=O)[O-]2)CC(=O)[O-]3 | CAS Common Chemistry |
| InChI | InChI=1S/C10H16N2O8.Ca.2Na/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;;;/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);;;/q;+2;2*+1/p-4 | CAS Common Chemistry |
| InChI Key | InChIKey=SHWNNYZBHZIQQV-UHFFFAOYSA-J | CAS Common Chemistry |
| Name | Calcium disodium EDTA | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 167.0 Ų | RDKit |
| LogP | -13.782800000000009 | RDKit |
| -13.7828 | RDKit | |
| Molar Refractivity | 58.66200000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 374.001494884 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 374.27 g/mol. Edit any field — others recompute live.
