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Molecule
Bismuth Subcitrate
CAS: 57644-54-9 · C6H8BiKO7
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 57644-54-9
- Molecular Formula
- C6H8BiKO7
- Molecular Mass
- 440.20 g/mol
Identifiers
CAS Registry Number
57644-54-9
SMILES
O=C(O)CC(O)(CC(=O)O)C(=O)O.[Bi].[K]
InChI Key
ZBCVUEHBBZTSOB-UHFFFAOYSA-N
InChI
InChI=1S/C6H8O7.Bi.K/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);;
Names and Synonyms
- Bismuth Subcitrate Synonym
- 1,2,3-Propanetricarboxylic acid, 2-hydroxy-, bismuth(3+) potassium salt (2:1:3) Synonym
- Tripotassium dicitratobismuthate Synonym
- Duosol Synonym
- Duosol (ulcer treatment) Synonym
- De-Nol Synonym
- Bismuth subcitrate Synonym
- De-Noltab Synonym
- Gastrodenol Synonym
- Ulcerone Synonym
- CBS Synonym
- Colloidal bismuth subcitrate Synonym
- Q-Ulcer Synonym
- Bicit HP Synonym
- Trymo Synonym
- Bismuth tripotassium dicitrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 440.20 g/mol | CAS Common Chemistry |
| 440.20099999999996 g/mol | RDKit | |
| 440.201 g/mol | RDKit | |
| 444.233 g/mol | chempirical lib | |
| Canonical SMILES | [K].[Bi].O=C(O)CC(O)(C(=O)O)CC(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C6H8O7.Bi.K/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);; | CAS Common Chemistry |
| InChI Key | InChIKey=ZBCVUEHBBZTSOB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Bismuth subcitrate | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 132.13 Ų | RDKit |
| LogP | -2.0100999999999987 | RDKit |
| -2.0101 | RDKit | |
| Molar Refractivity | 48.5992 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 439.971107976 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
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 |
|---|
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 = 440.20 g/mol. Edit any field — others recompute live.
