Marvin  07050714362D          

 21 22  0  0  0  0            999 V2000
   -0.4742    2.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4742    1.5875    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   -1.1887    1.1750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9031    1.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8867    0.8731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4742    0.1586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8867   -0.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2403    1.1750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9547    1.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6692    1.1750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7858    0.3584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5986    0.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2569   -0.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5408   -1.0494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8825   -0.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9843    0.9461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4099    1.5383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5616    2.3352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3536   -1.1909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6496   -1.9260    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6176    1.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  2  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  3  4  1  0  0  0  0
  4 21  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 17 10  1  0  0  0  0
 17 16  1  0  0  0  0
 10 11  1  0  0  0  0
 12 16  1  0  0  0  0
 11 13  2  0  0  0  0
 11 12  1  0  0  0  0
 15 12  2  0  0  0  0
 13 14  1  0  0  0  0
 14 19  2  0  0  0  0
 19 15  1  0  0  0  0
 17 18  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <ID>
CHEBI:8121

> <NAME>
phosalone

> <DEFINITION>
A member of the class of  1,3-benzoxazoles carrying a [(diethoxyphosphorothioyl)sulfanyl]methyl group at the nitrogen atom, an oxo group at position 2 and a chloro group at position 6. It is an organothiophosphate insecticide.

> <STAR>
3

> <SYNONYM>
S-[(6-chloro-2-oxo-1,3-benzoxazol-3(2H)-yl)methyl] O,O-diethyl dithiophosphate; Phosphorodithioic acid, S-((6-chloro-2-oxo-3(2H)-benzoxazolyl)methyl) O,O-diethyl ester; Phosalone; Agria 1060 A; 3-[O,O-(Diethyldithiophosphoryl)methyl]-6-chlorobenzoxazolinone

> <IUPAC_NAME>
S-[(6-chloro-2-oxo-1,3-benzoxazol-3(2H)-yl)methyl] O,O-diethyl phosphorodithioate

> <FORMULA>
C12H15ClNO4PS2

> <MASS>
367.81030

> <MONOISOTOPIC_MASS>
366.98687

> <CHARGE>
0

> <SMILES>
CCOP(=S)(OCC)SCn1c2ccc(Cl)cc2oc1=O

> <INCHI>
InChI=1S/C12H15ClNO4PS2/c1-3-16-19(20,17-4-2)21-8-14-10-6-5-9(13)7-11(10)18-12(14)15/h5-7H,3-4,8H2,1-2H3

> <INCHIKEY>
IOUNQDKNJZEDEP-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
694650

> <CAS_REGISTRY_NUMBER>
2310-17-0

> <REAXYS_REGISTRY_NUMBER>
694650

> <CHEMIDPLUS>
2310-17-0

> <KEGG_COMPOUND_ACCESSION>
C11028

> <LINCS_ACCESSION>
LSM-25642

> <NIST_CHEMISTRY_WEBBOOK>
2310-17-0

> <WIKIPEDIA_ACCESSION>
Phosalone

> <PUBMED_CITATION>
15132335; 24053362

$$$$