Mrv0541 11101416092D          

 13 13  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 13  2  0  0  0  0
  2 13  1  0  0  0  0
M  END
> <ID>
CHEBI:83476

> <NAME>
simazine-2-hydroxy

> <DEFINITION>
A diamino-1,3,5-triazine that is N,N'-diethyl-1,3,5-triazine-2,4-diamine substituted by a hydroxy group at position 2. It is a metabolite of the herbicide simazine.

> <STAR>
3

> <SYNONYM>
hydroxysimazine; 4,6-Bis(ethylamino)-s-triazin-2-ol; 2-hydroxysimazine

> <IUPAC_NAME>
4,6-bis(ethylamino)-1,3,5-triazin-2-ol

> <FORMULA>
C7H13N5O

> <MASS>
183.21100

> <MONOISOTOPIC_MASS>
183.11201

> <CHARGE>
0

> <SMILES>
CCNc1nc(O)nc(NCC)n1

> <INCHI>
InChI=1S/C7H13N5O/c1-3-8-5-10-6(9-4-2)12-7(13)11-5/h3-4H2,1-2H3,(H3,8,9,10,11,12,13)

> <INCHIKEY>
YQIXRXMOJFQVBV-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
2599-11-3

> <REAXYS_REGISTRY_NUMBER>
611555

> <CHEMIDPLUS>
2599-11-3

> <AGRICOLA_CITATION>
IND20605303; IND79027551

> <PUBMED_CITATION>
17782633; 8653194

$$$$