Mrv0541 11171412532D          

 22 23  0  0  0  0            999 V2000
    9.2181   -9.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2181   -8.2555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9326   -7.8430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6471   -8.2555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6471   -9.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9326   -9.4929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3725   -9.4994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0827   -9.0894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7794   -9.4918    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0829   -8.2557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4830   -9.0857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4831   -8.2557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1976   -7.8432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9120   -8.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9119   -9.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1973   -9.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5037   -9.4929    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7993   -9.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0996   -9.4900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7991   -8.2557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3976   -9.0847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6967   -9.4892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
  1 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <ID>
CHEBI:81733

> <NAME>
desmedipham

> <DEFINITION>
A carbamate ester that is phenylcarbamic acid in which the hydrogen of the hydroxy group has been replaced by a 3-[(ethoxycarbonyl)amino]phenyl group. It is an agrochemical used as a herbicide.

> <STAR>
3

> <SYNONYM>
Ethyl 3'-phenylcarbamoyloxycarbanilate; 3-Ethoxycarbonylaminophenyl-N-phenylcarbamate; 3-[(ethoxycarbonyl)amino]phenyl phenylcarbamate

> <FORMULA>
C16H16N2O4

> <MASS>
300.30920

> <MONOISOTOPIC_MASS>
300.11101

> <CHARGE>
0

> <SMILES>
CCOC(=O)Nc1cccc(OC(=O)Nc2ccccc2)c1

> <INCHI>
InChI=1S/C16H16N2O4/c1-2-21-15(19)18-13-9-6-10-14(11-13)22-16(20)17-12-7-4-3-5-8-12/h3-11H,2H2,1H3,(H,17,20)(H,18,19)

> <INCHIKEY>
WZJZMXBKUWKXTQ-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
13684-56-5

> <REAXYS_REGISTRY_NUMBER>
2395716

> <CHEMIDPLUS>
13684-56-5

> <KEGG_COMPOUND_ACCESSION>
C18417

> <PESTICIDES_ACCESSION>
desmedipham

> <PUBMED_CITATION>
11601459; 21374783; 3412424

$$$$