Marvin  06280715102D          

 20 21  0  0  0  0            999 V2000
   -0.6202    6.2849    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6202    5.4599    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   -1.3347    5.0474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0491    5.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7636    5.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0943    5.0474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8087    5.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5232    5.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8337    4.6631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2504    4.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5053    3.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1621    2.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1621    1.9852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5523    1.5727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5523    0.7476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1621    0.3351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8766    0.7476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8766    1.5727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5746    4.0797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8296    3.2951    0.0000 O   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  6  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 19 10  2  0  0  0  0
 10 11  1  0  0  0  0
 12 20  1  0  0  0  0
 12 11  2  0  0  0  0
 20 19  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
> <ID>
CHEBI:34801

> <NAME>
isoxathion

> <DEFINITION>
An organic thiophosphate  that is O,O-diethyl hydrogen phosphorothioate in which the hydrogen of the hydroxy group is replaced by a 5-phenyl-1,2-oxazol-3-yl group.

> <STAR>
3

> <SYNONYM>
O,O-diethyl O-(5-phenylisoxazol-3-yl) thiophosphate; O,O-Diethyl O-(5-phenyl-3-isoxazolyl) phosphorothioate; O,O-Diethyl O-(3-(5-phenyl)-1,2-isoxazolyl)phosphorothionate; Karphos; Isoxathion

> <IUPAC_NAME>
O,O-diethyl O-(5-phenyl-1,2-oxazol-3-yl) phosphorothionate

> <FORMULA>
C13H16NO4PS

> <MASS>
313.31024

> <MONOISOTOPIC_MASS>
313.05377

> <CHARGE>
0

> <SMILES>
CCOP(=S)(OCC)Oc1cc(on1)-c1ccccc1

> <INCHI>
InChI=1S/C13H16NO4PS/c1-3-15-19(20,16-4-2)18-13-10-12(17-14-13)11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3

> <INCHIKEY>
SDMSCIWHRZJSRN-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
18854-01-8

> <REAXYS_REGISTRY_NUMBER>
1222135

> <CHEMIDPLUS>
18854-01-8

> <KEGG_COMPOUND_ACCESSION>
C14580

> <NIST_CHEMISTRY_WEBBOOK>
18854-01-8

> <WIKIPEDIA_ACCESSION>
Isoxathion

> <PUBMED_CITATION>
24418711; 9004458

$$$$