Ketcher 07081511342D 1   1.00000     0.00000     0

 24 24  0     0  0            999 V2000
    9.4060  -17.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4060  -18.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2718  -18.5467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375  -18.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375  -17.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2718  -16.5473    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2718  -15.5476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2718  -19.5463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375  -15.0478    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0033  -15.5476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4060  -15.0478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375  -20.0463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4060  -20.0463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5403  -15.5476    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.4060  -14.0481    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.0033  -16.5473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5403  -19.5463    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.4060  -21.0459    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.0033  -19.5463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0033  -18.5467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8691  -15.0478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8691  -20.0463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5395  -14.5376    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.5395  -20.5477    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  7 11  1  0     0  0
  5  6  1  0     0  0
  8 12  1  0     0  0
  6  1  1  0     0  0
  8 13  1  0     0  0
 11 14  1  0     0  0
  6  7  1  0     0  0
  1  2  1  0     0  0
 11 15  1  0     0  0
  3  8  1  0     0  0
 10 16  2  0     0  0
  2  3  1  0     0  0
  7  9  1  0     0  0
 13 17  1  0     0  0
  3  4  1  0     0  0
 13 18  1  0     0  0
  9 10  1  0     0  0
 12 19  1  0     0  0
  4  5  1  0     0  0
 19 20  2  0     0  0
 10 21  1  0     0  0
 19 22  1  0     0  0
 11 23  1  0     0  0
 13 24  1  0     0  0
M  END
> <ID>
CHEBI:9715

> <NAME>
triforine

> <DEFINITION>
A member of the class of N-alkylpiperazines in which the two amino groups of piperazine are replaced by 1-formamido-2,2,2-trichloroethyl groups. A fungicide active against a range of diseases including powdery mildew, scab and rust.

> <STAR>
3

> <SYNONYM>
N,N'-(Piperazine-1,4-diylbis((trichloromethyl)methylene))diformamide; N,N'-(1,4-Piperazinediylbis(2,2,2-trichloroethylidene))bisformamide; Biformylchlorazin; 1,4-Bis(2,2,2-trichloro-1-formamidoethyl)piperazine; 1,4-Bis(1-formamido-2,2,2-trichloroethyl)piperazine

> <IUPAC_NAME>
N,N'-[piperazine-1,4-diylbis(2,2,2-trichloroethane-1,1-diyl)]diformamide

> <BRAND_NAME>
Funginex; Funginex

> <FORMULA>
C10H14Cl6N4O2

> <MASS>
434.96200

> <MONOISOTOPIC_MASS>
431.92479

> <CHARGE>
0

> <SMILES>
ClC(Cl)(Cl)C(NC=O)N1CCN(CC1)C(NC=O)C(Cl)(Cl)Cl

> <INCHI>
InChI=1S/C10H14Cl6N4O2/c11-9(12,13)7(17-5-21)19-1-2-20(4-3-19)8(18-6-22)10(14,15)16/h5-8H,1-4H2,(H,17,21)(H,18,22)

> <INCHIKEY>
RROQIUMZODEXOR-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
26644-46-2

> <REAXYS_REGISTRY_NUMBER>
626358

> <CHEMIDPLUS>
26644-46-2

> <KEGG_COMPOUND_ACCESSION>
C10960

> <PESTICIDES_ACCESSION>
triforine

> <PUBMED_CITATION>
1002932; 1267484; 15052559; 24122157; 2471555; 597629; 680740; 7821004; 890154

$$$$