ChEBI
  Marvin  07020710412D          

 18 18  0  0  0  0            999 V2000
   11.7028   -3.6831    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.7028   -4.5081    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   10.9883   -4.9206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4893   -5.3050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4173   -4.9206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1317   -4.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8462   -3.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1317   -3.6831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8462   -4.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5607   -4.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5607   -3.6831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2751   -2.4456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2751   -3.2706    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   15.9896   -3.6831    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   11.9018   -6.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4893   -6.7339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2739   -4.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5594   -4.9206    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  5  1  0  0  0  0
  2  4  1  0  0  0  0
  3 17  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  8  6  2  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 13  1  0  0  0  0
 13 12  2  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
M  CHG  2  13   1  14  -1
M  END
> <ID>
CHEBI:27928

> <NAME>
parathion

> <STAR>
3

> <SECONDARY_ID>
CHEBI:7927; CHEBI:25857

> <SYNONYM>
Thiophos; phosphorothioic acid, O,O-diethyl O-(4-nitrophenyl) ester; Parathion; O,O-Diethyl O-p-nitrophenyl phosphorothioate; O,O-diethyl O-(p-nitrophenyl) thiophosphate; O,O-diethyl O-(4-nitrophenyl) thiophosphate; ethyl parathion; DNTP; diethyl parathion; diethyl p-nitrophenyl thiophosphate

> <IUPAC_NAME>
O,O-diethyl O-(4-nitrophenyl) phosphorothioate

> <FORMULA>
C10H14NO5PS

> <MASS>
291.26166

> <MONOISOTOPIC_MASS>
291.03303

> <CHARGE>
0

> <SMILES>
CCOP(=S)(OCC)Oc1ccc(cc1)[N+]([O-])=O

> <INCHI>
InChI=1S/C10H14NO5PS/c1-3-14-17(18,15-4-2)16-10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3

> <INCHIKEY>
LCCNCVORNKJIRZ-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
2059093

> <CAS_REGISTRY_NUMBER>
56-38-2

> <CHEMIDPLUS>
56-38-2

> <KEGG_COMPOUND_ACCESSION>
C06604

> <NIST_CHEMISTRY_WEBBOOK>
56-38-2

$$$$