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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 Weight:
435.1690000000001 g/mol
Names and Synonyms:
Sodium Ferric Eddha
Sprint 138
FeEDDHA sodium
Sequestrene 138Fe-G100
Libfer SP
Quelene granulo
Sequestrene
Hampiron 896PS
Chelafer
Ferazol
Sequestrene CHEL 138
Group Carla Val F.E.A. 6 Superior
Kelachem Fe
Libfer Gr
Quelene
Sandofer
Ferriplex 138
Sodium ferric EDDHA
Benzeneacetic acid, α,α′-(1,2-ethanediyldiimino)bis[2-hydroxy-, iron complex
Dissolvine Q 40
Ferrishell plus
Abreverd Fe-PM
Primul Fe
Kelachem
Sequestrene Fe 138
Sequestrene 138Fe
Ferrate(1-), [[α,α′-[1,2-ethanediyldi(imino-κN)]bis[2-(hydroxy-κO)benzeneacetato-κO]](4-)]-, sodium
Dissolvine Q 15
Dissolvine Q 48
Dissolvine Q
Group Carla Val F.E.A 6 Superior
Esantrene G
Intraplex Fe
Ferrishell
Esantrene HP
Ferri T-Al
Libfer
Sodium iron EDDHA
Sequestrene 138
Ferrate(1-), [[α,α′-(1,2-ethanediyldiimino)bis[2-hydroxybenzeneacetato]](4-)]-, sodium
Ferrate(1-), [[N,N′-ethylenebis[2-(o-hydroxyphenyl)glycinato]](4-)]-, sodium
Ferrate(1-), [[α,α′-[1,2-ethanediyldi(imino-κN)]bis[2-(hydroxy-κO)benzeneacetato-κO]](4-)]-, sodium (1:1)
Identifiers:
SMILES:
O=C([O-])C(NCCNC(C(=O)[O-])c1ccccc1[O-])c1ccccc1[O-].[Fe+3].[Na+]
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 435.17 g/mol | Legacy Database |
| cas-canonical-smile | [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 None | Legacy Database |
| cas-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 None | Legacy Database |
| cas-inchi-key | InChIKey=IRGUSVDPOFXRQF-UHFFFAOYSA-J None | Legacy Database |
| cas-name | Sodium ferric EDDHA None | Legacy Database |
| LogP | -5.703299999999995 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 435.1690000000001 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 435.025543012 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 28 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 8 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 9 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 2 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 150.44 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 83.27740000000004 | RDKit |
