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Molecule
Sodium Ferric Eddha
CAS: 16455-61-1 · C18H16FeN2NaO6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 16455-61-1
- Molecular Formula
- C18H16FeN2NaO6
- Molecular Mass
- 435.17 g/mol
Identifiers
CAS Registry Number
16455-61-1
SMILES
O=C([O-])C(NCCNC(C(=O)[O-])c1ccccc1[O-])c1ccccc1[O-].[Fe+3].[Na+]
InChI Key
IRGUSVDPOFXRQF-UHFFFAOYSA-J
InChI
InChI=1S/C18H20N2O6.Fe.Na/c21-13-7-3-1-5-11(13)15(17(23)24)19-9-10-20-16(18(25)26)12-6-2-4-8-14(12)22;;/h1-8,15-16,19-22H,9-10H2,(H,23,24)(H,25,26);;/q;+3;+1/p-4
Names and Synonyms
- Sodium Ferric Eddha Common Name
- Ferrate(1-), [[α,α′-[1,2-ethanediyldi(imino-κN)]bis[2-(hydroxy-κO)benzeneacetato-κO]](4-)]-, sodium (1:1) Synonym
- Ferrate(1-), [[N,N′-ethylenebis[2-(o-hydroxyphenyl)glycinato]](4-)]-, sodium Synonym
- Ferrate(1-), [[α,α′-(1,2-ethanediyldiimino)bis[2-hydroxybenzeneacetato]](4-)]-, sodium Synonym
- Ferrate(1-), [[α,α′-[1,2-ethanediyldi(imino-κN)]bis[2-(hydroxy-κO)benzeneacetato-κO]](4-)]-, sodium Synonym
- Benzeneacetic acid, α,α′-(1,2-ethanediyldiimino)bis[2-hydroxy-, iron complex Synonym
- Sequestrene 138 Synonym
- Sodium ferric EDDHA Synonym
- Sodium iron EDDHA Synonym
- Sequestrene 138Fe Synonym
- Ferriplex 138 Synonym
- Sequestrene Fe 138 Synonym
- Ferazol Synonym
- Libfer Synonym
- Chelafer Synonym
- Sandofer Synonym
- Hampiron 896PS Synonym
- Kelachem Synonym
- Sequestrene Synonym
- Primul Fe Synonym
- Abreverd Fe-PM Synonym
- Quelene granulo Synonym
- Ferri T-Al Synonym
- Quelene Synonym
- Esantrene HP Synonym
- Ferrishell Synonym
- Libfer Gr Synonym
- Libfer SP Synonym
- Intraplex Fe Synonym
- Kelachem Fe Synonym
- Esantrene G Synonym
- Ferrishell plus Synonym
- Group Carla Val F.E.A 6 Superior Synonym
- Sequestrene 138Fe-G100 Synonym
- FeEDDHA sodium Synonym
- Sprint 138 Synonym
- Group Carla Val F.E.A. 6 Superior Synonym
- Sequestrene CHEL 138 Synonym
- Dissolvine Q Synonym
- Dissolvine Q 48 Synonym
- Dissolvine Q 40 Synonym
- Dissolvine Q 15 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 435.17 g/mol | CAS Common Chemistry |
| 435.1690000000001 g/mol | RDKit | |
| 435.169 g/mol | RDKit | |
| 442.225 g/mol | chempirical lib | |
| Canonical SMILES | [Na+].O=C1[O-][Fe+3]2345[O-]C(=O)C(C=6C=CC=CC6[O-]2)[NH]5CC[NH]4C1C=7C=CC=CC7[O-]3 | CAS Common Chemistry |
| InChI | InChI=1S/C18H20N2O6.Fe.Na/c21-13-7-3-1-5-11(13)15(17(23)24)19-9-10-20-16(18(25)26)12-6-2-4-8-14(12)22;;/h1-8,15-16,19-22H,9-10H2,(H,23,24)(H,25,26);;/q;+3;+1/p-4 | CAS Common Chemistry |
| InChI Key | InChIKey=IRGUSVDPOFXRQF-UHFFFAOYSA-J | CAS Common Chemistry |
| Name | Sodium ferric EDDHA | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 150.44 Ų | RDKit |
| LogP | -5.703299999999995 | RDKit |
| -5.7033 | RDKit | |
| Molar Refractivity | 83.27740000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 435.025543012 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
20
0 ppm
| 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 = 435.17 g/mol. Edit any field — others recompute live.
