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Aspirochlorine

  • Formula: C12H9ClN2O5S2

  • Molecular weight: 360.80

  • Smiles: CON1C(=O)C2NC(=O)C13C(C4=CC(=C(C=C4O3)O)Cl)SS2

  • Type: Epipolythiopiperazine-3,6-dione

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Aspirochlorine

Names
Structural Information
Physico-chemical Properties
ADME
Toxicity
Medical Chemistry
Fungi

Names

  • Mycotoxin name: Aspirochlorine

  • First synonym: Aspirochlorine

  • Synonyms: Aspirochlorine,CHEBI:68861,CHEMBL470243,Q27137217

Identifiers / External links

Structure

  • Smiles: CON1C(=O)C2NC(=O)C13C(C4=CC(=C(C=C4O3)O)Cl)SS2

  • Isomeric smiles: CON1C(=O)[C@H]2NC(=O)[C@@]13[C@H](C4=CC(=C(C=C4O3)O)Cl)SS2

  • Inchi: InChI=1S/C12H9ClN2O5S2/c1-19-15-10(17)9-14-11(18)12(15)8(21-22-9)4-2-5(13)6(16)3-7(4)20-12/h2-3,8-9,16H,1H3,(H,14,18)/t8-,9-,12-/m0/s1

  • Inchikey: XMFSSFONDVHNFO-AUTRQRHGSA-N

  • 2D structure:

  • 3D structure:

Physico-chemical properties

  • Formula: C12H9ClN2O5S2

  • Molecular weight: 360.80

  • Monoisotopic mass: 359.9641414

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