Calcium Citrate - Compound Summary (CID 24363)
A colorless crystalline or white powdery organic, tricarboxylic acid occurring in plants, especially citrus fruits, and used as a flavoring agent, as an antioxidant in foods, and as a sequestrating agent. (McGraw-Hill Dictionary of Scientific and Technical Terms, 4th ed)
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 Drug and Chemical Information: (Total:1)
Pharmacological Classification Chemical ClassificationSafety and Toxicology
HSDB - Peer-reviewed summary of toxicity and biomedical effects | HSDB - Peer-reviewed summary of toxicity and biomedical effects | CCRIS - Carcinogenicity, tumor promotion, tumor inhibition, and mutagenicity tests | EINECS - European Inventory of Existing Commercial Chemical Substances | EINECS - European Inventory of Existing Commercial Chemical Substances | TOXLINE - Citations to the toxicological literature | TOXLINE - Citations to the toxicological literature | ClinicalTrials.gov - Registry of federal and private clinical trials |
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 Properties Computed from Structure:
| Molecular Weight | 230.18564 [g/mol] | | Molecular Formula | C6H6CaO7 | | H-Bond Donor | 2 | | H-Bond Acceptor | 7 | | Rotatable Bond Count | 3 | | Exact Mass | 229.973944 | | MonoIsotopic Mass | 229.973944 | | Topological Polar Surface Area | 138 | | Heavy Atom Count | 14 | | Formal Charge | 0 | | Complexity | 216 | | Isotope Atom Count | 0 | | Defined Atom StereoCenter Count | 0 | | Undefined Atom StereoCenter Count | 0 | | Defined Bond StereoCenter Count | 0 | | Undefined Bond StereoCenter Count | 0 | | Covalently-Bonded Unit Count | 2 |
Descriptors Computed from Structure:
IUPAC Name: calcium 3-carboxy-3-hydroxypentanedioate
Canonical SMILES: C(C(=O)[O-])C(CC(=O)[O-])(C(=O)O)O.[Ca+2]
InChI: InChI=1S/C6H8O7.Ca/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);/q;+2/p-2
InChIKey: PFKGDYCESFRMAP-UHFFFAOYSA-L
Compound Information:
 Substance Information:
Substances: 5 Links
Category: [for same structure substances]
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  |  | Compound ID | 24363 |
| | Molecular Weight | 230.18564 [g/mol] |
| | Molecular Formula | C6H6CaO7 |
| | H-Bond Donor | 2 |
| | H-Bond Acceptor | 7 |
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Reason: 3D generation disallowed.