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Molecule
Ferric Citrate Trihydrate
CAS: 17217-76-4 · C6H14FeO10
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 17217-76-4
- Molecular Formula
- C6H14FeO10
- Molecular Mass
- 302.01 g/mol
Identifiers
CAS Registry Number
17217-76-4
SMILES
O.O.O.O=C(O)CC(O)(CC(=O)O)C(=O)O.[Fe]
InChI Key
HCQHEELQALBYIW-UHFFFAOYSA-N
InChI
InChI=1S/C6H8O7.Fe.3H2O/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);;3*1H2
Names and Synonyms
- Ferric Citrate Trihydrate Synonym
- 1,2,3-Propanetricarboxylic acid, 2-hydroxy-, iron(3+) salt, hydrate (1:1:3) Synonym
- Citric acid, iron(3+) salt (1:1), trihydrate Synonym
- 1,2,3-Propanetricarboxylic acid, 2-hydroxy-, iron(3+) salt (1:1), trihydrate Synonym
- Iron(3+) citrate trihydrate Synonym
- Ferric citrate trihydrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 302.01 g/mol | CAS Common Chemistry |
| 302.013 g/mol | RDKit | |
| 304.029 g/mol | chempirical lib | |
| Canonical SMILES | [Fe].O=C(O)CC(O)(C(=O)O)CC(=O)O.O | CAS Common Chemistry |
| InChI | InChI=1S/C6H8O7.Fe.3H2O/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);;3*1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=HCQHEELQALBYIW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ferric citrate trihydrate | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 226.62999999999994 Ų | RDKit |
| 226.63 Ų | RDKit | |
| LogP | -3.7250999999999976 | RDKit |
| -3.7251 | RDKit | |
| Molar Refractivity | 47.932600000000015 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 301.993634148 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
120
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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.
External Resources
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MW = 302.01 g/mol. Edit any field — others recompute live.
