Marvin  04121315382D          

 24 25  0  0  0  0            999 V2000
   19.7437   -5.0755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7437   -4.2505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0409   -5.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4770   -5.4727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3381   -5.0755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0409   -6.2977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6048   -5.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3381   -6.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6048   -6.2977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3381   -7.5505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0409   -7.9783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0409   -8.8033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7437   -7.5505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7437   -9.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4770   -7.9783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4770   -8.8033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3381   -9.2311    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   21.1798   -9.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9016   -8.8364    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.1607  -10.0536    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.3381   -4.2505    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   17.6048   -3.8227    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   19.0409   -3.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8973   -9.6416    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  2  0  0  0  0
  6  3  1  0  0  0  0
  7  5  1  0  0  0  0
 21  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 17 12  1  0  0  0  0
 15 13  2  0  0  0  0
 16 14  2  0  0  0  0
 16 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 18  1  0  0  0  0
 20 18  1  0  0  0  0
 22 21  1  0  0  0  0
 23 21  2  0  0  0  0
 18 24  1  0  0  0  0
M  CHG  2  21   1  22  -1
M  END
> <ID>
CHEBI:73172

> <NAME>
acifluorfen

> <DEFINITION>
A member of the class of benzoic acids that is 2-nitrobenzoic acid in which the hydrogen at position 5 is replaced by a 2-chloro-4-(trifluoromethyl)phenoxy group. It is a herbicide used for the post-emergence control of a variety of annual broadleaf weeds.

> <STAR>
3

> <SYNONYM>
acifluorfene; 5-(2-Chloro-alpha,alpha,alpha-trifluoro-p-tolyloxy)-2-nitrobenzoic acid; 2-nitro-5-(2-chloro-4-(trifluoromethyl)phenoxy)benzoic acid

> <IUPAC_NAME>
5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid

> <BRAND_NAME>
Blazer

> <FORMULA>
C14H7ClF3NO5

> <MASS>
361.65700

> <MONOISOTOPIC_MASS>
360.99648

> <CHARGE>
0

> <SMILES>
OC(=O)c1cc(Oc2ccc(cc2Cl)C(F)(F)F)ccc1[N+]([O-])=O

> <INCHI>
InChI=1S/C14H7ClF3NO5/c15-10-5-7(14(16,17)18)1-4-12(10)24-8-2-3-11(19(22)23)9(6-8)13(20)21/h1-6H,(H,20,21)

> <INCHIKEY>
NUFNQYOELLVIPL-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
50594-66-6

> <REAXYS_REGISTRY_NUMBER>
2953865

> <CHEMIDPLUS>
50594-66-6

> <KEGG_COMPOUND_ACCESSION>
C22041

> <METACYC_ACCESSION>
ACIFLUORFEN

> <NIST_CHEMISTRY_WEBBOOK>
50594-66-6

> <PDBECHEM_ACCESSION>
ACJ

> <WIKIPEDIA_ACCESSION>
Acifluorfen

> <PUBMED_CITATION>
11455817; 11600024; 11837431; 2211482; 2813868; 7697001; 8089433; 8761738

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