Marvin  06290712432D          

 14 13  0  0  0  0            999 V2000
   -2.8720    5.1380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8720    4.3130    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   -3.5865    3.9005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3010    4.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0855    3.5161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6730    2.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1576    3.9005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7286    3.9005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0141    5.1380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0141    4.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7003    3.9005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4148    4.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4431    4.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4431    5.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2  5  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  1  0  0  0  0
  7 13  1  0  0  0  0
 13  8  2  0  0  0  0
  8 10  1  0  0  0  0
 10  9  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <ID>
CHEBI:38728

> <NAME>
monocrotophos

> <DEFINITION>
An alkenyl phosphate that is the 4-(methylamino)-4-oxobut-2-en-2-yl ester of dimethyl phosphate.

> <STAR>
3

> <SYNONYM>
Phosphoric acid, dimethyl (E)-1-methyl-3-(methylamino)-3-oxo-1-propenyl ester; Dimethyl (E)-3-hydroxy-N-methylcrotonamide; Dimethyl (E)-1-methyl-2-(methylcarbamoyl)vinyl phosphate; Azodrin; (E)-monocrotophos

> <IUPAC_NAME>
dimethyl (1E)-1-methyl-3-(methylamino)-3-oxoprop-1-en-1-yl phosphate

> <FORMULA>
C7H14NO5P

> <MASS>
223.16356

> <MONOISOTOPIC_MASS>
223.06096

> <CHARGE>
0

> <SMILES>
CNC(=O)\C=C(/C)OP(=O)(OC)OC

> <INCHI>
InChI=1S/C7H14NO5P/c1-6(5-7(9)8-2)13-14(10,11-3)12-4/h5H,1-4H3,(H,8,9)/b6-5+

> <INCHIKEY>
KRTSDMXIXPKRQR-AATRIKPKSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
2331934

> <CAS_REGISTRY_NUMBER>
6923-22-4

> <REAXYS_REGISTRY_NUMBER>
8415832

> <CHEMIDPLUS>
6923-22-4

> <KEGG_COMPOUND_ACCESSION>
C18663

> <NIST_CHEMISTRY_WEBBOOK>
6923-22-4

> <WIKIPEDIA_ACCESSION>
Monocrotophos

> <PUBMED_CITATION>
23010531; 23228476; 23948368; 24105069; 24440807

$$$$