Ketcher 12021915362D 1   1.00000     0.00000     0

 20 19  0     0  0            999 V2000
    6.3059   -7.3087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1721   -7.8086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0381   -6.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0381   -7.3087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1721   -5.8086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3059   -6.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9040   -5.8086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9042   -7.8086    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.7701   -6.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6362   -5.8086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4400   -7.8086    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.6360   -4.8085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5023   -6.3086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7455   -5.9685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8794   -6.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0135   -5.9685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1474   -6.4684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6114   -6.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7456   -4.9686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6114   -5.4685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0     0  0
  2  1  1  0     0  0
  3  7  1  0     0  0
  4  3  1  0     0  0
  2  4  2  0     0  0
  4  8  1  0     0  0
  3  5  2  0     0  0
  6  5  1  0     0  0
  1  6  2  0     0  0
  7  9  1  0     0  0
  9 10  1  0     0  0
 10 12  2  0     0  0
 10 13  1  0     0  0
 14 15  1  0     0  0
 15 16  1  0     0  0
 16 17  1  0     0  0
 14 18  1  0     0  0
 14 19  1  0     0  0
 14 20  1  0     0  0
M  CHG  2  13  -1  14   1
M  END
> <ID>
CHEBI:145558

> <NAME>
2,4-D choline

> <DEFINITION>
A quaternary ammonium salt resulting from the reaction of 2,4-D with choline. It is a post-emergence herbicide used for selective control of broadleaf weeds.

> <STAR>
3

> <SYNONYM>
2-hydroxy-N,N,N-trimethylethan-1-aminium (2,4-dichlorophenoxy)acetate; 2,4-D choline salt; (2-hydroxyethyl)trimethylammonium (2,4-dichlorophenoxy)acetate

> <IUPAC_NAME>
2-hydroxy-N,N,N-trimethylethanaminium (2,4-dichlorophenoxy)acetate

> <BRAND_NAME>
Enlist Duo

> <FORMULA>
C8H5Cl2O3.C5H14NO

> <MASS>
324.200

> <MONOISOTOPIC_MASS>
323.06911

> <CHARGE>
0

> <SMILES>
C=1(Cl)C=C(C(OCC(=O)[O-])=CC1)Cl.[N+](CCO)(C)(C)C

> <INCHI>
InChI=1S/C8H6Cl2O3.C5H14NO/c9-5-1-2-7(6(10)3-5)13-4-8(11)12;1-6(2,3)4-5-7/h1-3H,4H2,(H,11,12);7H,4-5H2,1-3H3/q;+1/p-1

> <INCHIKEY>
OXJISOJFVQITNG-UHFFFAOYSA-M

> <CAS_REGISTRY_NUMBER>
1048373-72-3

> <REAXYS_REGISTRY_NUMBER>
18511959

> <CHEMIDPLUS>
1048373-72-3

> <PESTICIDES_ACCESSION>
/derivatives/2,4-d-choline

> <AGRICOLA_CITATION>
IND605647260; IND605922801; IND605950017; IND605950076; IND606295315; IND606542277

> <PUBMED_CITATION>
27768529; 28650629; 31264502

$$$$