(Q82875241)

English

3,3-Bis(3,5-dibromo-4-hydroxy-2-methylphenyl)-2,1lambda~6~-benzoxathiole-1,1(3H)-dione--strychnidin-10-one (1/1)

group of stereoisomers with the chemical formula C₄₂H₃₆Br₄N₂O₇S

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instance of

group of stereoisomers

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subclass of

chemical compound

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mass

1,027.897670892 dalton

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based on heuristic

inferred from SMILES

chemical formula

C₄₂H₃₆Br₄N₂O₇S

1 reference

based on heuristic

inferred from SMILES

canonical SMILES

Cc1c(C2(c3cc(Br)c(O)c(Br)c3C)OS(=O)(=O)c3ccccc32)cc(Br)c(O)c1Br.O=C1CC2OCC=C3CN4CCC56c7ccccc7N1C5C2C3CC46

1 reference

based on heuristic

inferred from isomeric SMILES

isomeric SMILES

Cc1c(C2(c3cc(Br)c(O)c(Br)c3C)OS(=O)(=O)c3ccccc32)cc(Br)c(O)c1Br.O=C1C[C@@H]2OCC=C3CN4CCC56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46

1 reference

based on heuristic

inferred from InChI

Identifiers

InChI

InChI=1S/C21H14Br4O5S.C21H22N2O2/c1-9-12(7-14(22)19(26)17(9)24)21(13-8-15(23)20(27)18(25)10(13)2)11-5-3-4-6-16(11)31(28,29)30-21;24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21/h3-8,26-27H,1-2H3;1-5,13,16-17,19-20H,6-11H2/t;13-,16-,17-,19-,20-,21?/m.0/s1

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InChIKey

LMKAZWXZKFRFAH-RROROBGOSA-N

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1 reference

26 December 2021

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DSSTOX compound identifier

DTXCID701335584

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(Q82875241)

3,3-Bis(3,5-dibromo-4-hydroxy-2-methylphenyl)-2,1lambda~6~-benzoxathiole-1,1(3H)-dione--strychnidin-10-one (1/1)

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