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    Calcium Oxalate Monohydrate

    ACTIVE PHARMA INGREDIENTS

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    2D Structure
    Also known as: 5794-28-5, 24804-31-7, Calcium;oxalate;hydrate, Calcium oxalate xhydrate, 4pp86kk527, Mfcd00150039
    Molecular Formula
    C2H2CaO5
    Molecular Weight
    146.11  g/mol
    InChI Key
    LQHWSGSWNOHVHO-UHFFFAOYSA-L
    FDA UNII
    4PP86KK527
    The calcium salt of oxalic acid, occurring in the urine as crystals and in certain calculi.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    calcium;oxalate;hydrate
    2.1.2 InChI
    InChI=1S/C2H2O4.Ca.H2O/c3-1(4)2(5)6;;/h(H,3,4)(H,5,6);;1H2/q;+2;/p-2
    2.1.3 InChI Key
    LQHWSGSWNOHVHO-UHFFFAOYSA-L
    2.1.4 Canonical SMILES
    C(=O)(C(=O)[O-])[O-].O.[Ca+2]
    2.2 Other Identifiers
    2.2.1 UNII
    4PP86KK527
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Calcium Oxalate

    2. Calcium Oxalate (1:1)

    3. Calcium Oxalate Dihydrate

    4. Calcium Oxalate Dihydrate (1:1)

    5. Calcium Oxalate Monohydrate (1:1)

    6. Calcium Oxalate Trihydrate

    7. Dihydrate, Calcium Oxalate

    8. Monohydrate, Calcium Oxalate

    9. Oxalate, Calcium

    10. Trihydrate, Calcium Oxalate

    2.3.2 Depositor-Supplied Synonyms

    1. 5794-28-5

    2. 24804-31-7

    3. Calcium;oxalate;hydrate

    4. Calcium Oxalate Xhydrate

    5. 4pp86kk527

    6. Mfcd00150039

    7. Unii-4pp86kk527

    8. N-undecylether

    9. Calcarea Oxalica

    10. Calciumoxalatehydrate

    11. Ethanedioic Acid, Calcium Salt (1:1), Monohydrate

    12. Schembl597632

    13. Calcarea Oxalica [hpus]

    14. Dtxsid50973513

    15. Akos015916111

    16. Calcium Ethanedioate--water (1/1/1)

    17. Calcium Oxalate Monohydrate, Puratronic(r)

    18. Ethanedioic Acid, Calcium Salt, Hydrate (1:1:1)

    19. Q27260343

    2.4 Create Date
    2005-03-27
    3 Chemical and Physical Properties
    Molecular Weight 146.11 g/mol
    Molecular Formula C2H2CaO5
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count0
    Exact Mass145.9528140 g/mol
    Monoisotopic Mass145.9528140 g/mol
    Topological Polar Surface Area81.3 Ų
    Heavy Atom Count8
    Formal Charge0
    Complexity60.5
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count3
    4 Pharmacology and Biochemistry
    4.1 FDA Pharmacological Classification
    4.1.1 Pharmacological Classes
    Calcium [CS]; Cations, Divalent [CS]; Increased Coagulation Factor Activity [PE]; Blood Coagulation Factor [EPC]