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    Sodium Aristolate 1

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 10190-99-5, Sodium aristolate 1, Sodium aristolochate-i, Aristolochic acid sodium salt, Ktm3d3h78e, Aristolochic acid, sodium salt
    Molecular Formula
    C17H10NNaO7
    Molecular Weight
    363.25  g/mol
    InChI Key
    BQVOPWJSBBMGBR-UHFFFAOYSA-M
    FDA UNII
    KTM3D3H78E
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    sodium;8-methoxy-6-nitronaphtho[2,1-g][1,3]benzodioxole-5-carboxylate
    2.1.2 InChI
    InChI=1S/C17H11NO7.Na/c1-23-12-4-2-3-8-9(12)5-11(18(21)22)14-10(17(19)20)6-13-16(15(8)14)25-7-24-13;/h2-6H,7H2,1H3,(H,19,20);/q;+1/p-1
    2.1.3 InChI Key
    BQVOPWJSBBMGBR-UHFFFAOYSA-M
    2.1.4 Canonical SMILES
    COC1=CC=CC2=C3C(=C(C=C21)[N+](=O)[O-])C(=CC4=C3OCO4)C(=O)[O-].[Na+]
    2.2 Other Identifiers
    2.2.1 UNII
    KTM3D3H78E
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 8-methoxy-6-nitrophenanthro(3,4-d)-1,3-dioxole-5-carboxylic Acid

    2. Aristolochic Acid

    3. Aristolochic Acid A

    4. Aristolochic Acid I

    5. Aristolochic Acid I, Sodium Salt

    6. Tardolyt

    2.3.2 Depositor-Supplied Synonyms

    1. 10190-99-5

    2. Sodium Aristolate 1

    3. Sodium Aristolochate-i

    4. Aristolochic Acid Sodium Salt

    5. Ktm3d3h78e

    6. Aristolochic Acid, Sodium Salt

    7. Aristolochic Acid, Sodium Salt (77% Aa I, 21% Aa Ii)

    8. Sodium;8-methoxy-6-nitronaphtho[2,1-g][1,3]benzodioxole-5-carboxylate

    9. Phenanthro(3,4-d)-1,3-dioxole-5-carboxylic Acid, 8-methoxy-6-nitro-, Sodium Salt

    10. Ccris 6498

    11. Einecs 233-463-4

    12. Unii-ktm3d3h78e

    13. Mfcd00210760

    14. Dsstox_cid_99

    15. Sodium 8-methoxy-6-nitrophenanthro(3,4-d)-1,3-dioxole-5-carboxylate

    16. Dsstox_rid_75366

    17. Dsstox_gsid_20099

    18. Chembl3187459

    19. Dtxsid3020099

    20. Niosh/sf8281000

    21. Schembl15537024

    22. Aristolochic Acid I, Sodium Salt

    23. Tox21_200026

    24. Ncgc00257580-01

    25. Cas-10190-99-5

    26. Ft-0645091

    27. Sf82810000

    28. Aristolochic Acid I Sodium Salt, Powder, >=97%

    29. Aristolochic Acid, Sodium Salt [who-dd]

    30. Q27282434

    31. Aristolochic Acid Sodium Salt (i And Ii) For Biochemistry

    32. Sodium 8-methoxy-6-nitrophenanthro[3,4-d][1,3]dioxole-5-carboxylate

    33. 8-methoxy-6-nitrophenanthro(3,4-d)-1,3-dioxole-5-carboxylic Acid Sodium Salt

    34. Aristolocholic Acid For System Suitability, European Pharmacopoeia (ep) Reference Standard

    35. Phenanthro[3,4-d]-1,3-dioxole-5-carboxylicacid,8-methoxy-6-nitro-,sodium Salt(1:1)

    36. 52232-70-9

    2.4 Create Date
    2005-08-08
    3 Chemical and Physical Properties
    Molecular Weight 363.25 g/mol
    Molecular Formula C17H10NNaO7
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count7
    Rotatable Bond Count1
    Exact Mass363.03549594 g/mol
    Monoisotopic Mass363.03549594 g/mol
    Topological Polar Surface Area114 Ų
    Heavy Atom Count26
    Formal Charge0
    Complexity544
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2
    4 Pharmacology and Biochemistry
    4.1 MeSH Pharmacological Classification

    Mutagens

    Chemical agents that increase the rate of genetic mutation by interfering with the function of nucleic acids. A clastogen is a specific mutagen that causes breaks in chromosomes. (See all compounds classified as Mutagens.)

    Carcinogens

    Substances that increase the risk of NEOPLASMS in humans or animals. Both genotoxic chemicals, which affect DNA directly, and nongenotoxic chemicals, which induce neoplasms by other mechanism, are included. (See all compounds classified as Carcinogens.)