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    Technical details about Tox21_202789, learn more about the structure, uses, toxicity, action, side effects and more

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    Tox21_202789

    APIs // Active Pharmaceutical Ingredients

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    ANALYTICAL SOLUTION(s)

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    2D Structure
    1. Also known as:
    Molecular Formula
    C20H11N2Na3O10S3
    Molecular Weight
    604.5  g/mol
    InChI Key
    VOBHRQFELWTZFS-AWLRYRRCSA-K
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    trisodium;(4Z)-3-oxo-4-[(4-sulfonatonaphthalen-1-yl)hydrazinylidene]naphthalene-2,7-disulfonate
    2.1.2 InChI
    InChI=1S/C20H14N2O10S3.3Na/c23-20-18(35(30,31)32)10-11-9-12(33(24,25)26)5-6-13(11)19(20)22-21-16-7-8-17(34(27,28)29)15-4-2-1-3-14(15)16;;;/h1-10,21H,(H,24,25,26)(H,27,28,29)(H,30,31,32);;;/q;3*+1/p-3/b22-19-;;;
    2.1.3 InChI Key
    VOBHRQFELWTZFS-AWLRYRRCSA-K
    2.1.4 Canonical SMILES
    C1=CC=C2C(=C1)C(=CC=C2S(=O)(=O)[O-])NN=C3C4=C(C=C(C=C4)S(=O)(=O)[O-])C=C(C3=O)S(=O)(=O)[O-].[Na+].[Na+].[Na+]
    2.1.5 Isomeric SMILES
    C1=CC=C2C(=C1)C(=CC=C2S(=O)(=O)[O-])N/N=C\3/C4=C(C=C(C=C4)S(=O)(=O)[O-])C=C(C3=O)S(=O)(=O)[O-].[Na+].[Na+].[Na+]
    2.2 Create Date
    2005-08-08
    3 Chemical and Physical Properties
    Molecular Weight 604.5 g/mol
    Molecular Formula C20H11N2Na3O10S3
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count12
    Rotatable Bond Count2
    Exact Mass603.92689092 g/mol
    Monoisotopic Mass603.92689092 g/mol
    Topological Polar Surface Area238 A^2
    Heavy Atom Count38
    Formal Charge0
    Complexity1200
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count1
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count4
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