Marvin  04200710562D          

 14 14  0  0  0  0            999 V2000
    0.0000    0.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.5167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.5167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.7208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.7208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7542    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.3083    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.1434    0.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1 12  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  9  1  0  0  0  0
  7 13  1  0  0  0  0
 13  8  1  0  0  0  0
  5  6  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <ID>
CHEBI:15930

> <NAME>
atrazine

> <DEFINITION>
A diamino-1,3,5-triazine that is 1,3,5-triazine-2,4-diamine substituted by a chloro group at position 6 while one of hydrogens of each amino group is replaced respectively by an ethyl and a propan-2-yl group.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:2916; CHEBI:49479; CHEBI:13865; CHEBI:22672

> <SYNONYM>
atrazine; Atrazine; 6-chloro-N-ethyl-N'-isopropyl-1,3,5-triazine-2,4-diamine; 6-chloro-N-ethyl-N'-(1-methylethyl)-1,3,5-triazine-2,4-diamine; 2-ethylamino-4-isopropylamino-6-chloro-s-triazine; 2-CHLORO-4-ISOPROPYLAMINO-6-ETHYLAMINO-1,3,5-TRIAZINE; 2-chloro-4-ethylamino-6-isopropylamino-s-triazine; 2-chloro-4-ethylamino-6-isopropylamino-1,3,5-triazine; 2-chloro-4-(ethylamino)-6-(isopropylamino)-1,3,5-triazine

> <IUPAC_NAME>
6-chloro-N-ethyl-N'-(propan-2-yl)-1,3,5-triazine-2,4-diamine

> <FORMULA>
C8H14ClN5

> <MASS>
215.68316

> <MONOISOTOPIC_MASS>
215.09377

> <CHARGE>
0

> <SMILES>
CCNc1nc(Cl)nc(NC(C)C)n1

> <INCHI>
InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14)

> <INCHIKEY>
MXWJVTOOROXGIU-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
612020

> <CAS_REGISTRY_NUMBER>
1912-24-9

> <REAXYS_REGISTRY_NUMBER>
612020

> <CHEMIDPLUS>
1912-24-9

> <DRUGBANK_ACCESSION>
DB07392

> <KEGG_COMPOUND_ACCESSION>
C06551

> <LINCS_ACCESSION>
LSM-18990

> <METACYC_ACCESSION>
ATRAZINE

> <NIST_CHEMISTRY_WEBBOOK>
1912-24-9

> <PDBECHEM_ACCESSION>
ATZ

> <WIKIPEDIA_ACCESSION>
Atrazine

> <PUBMED_CITATION>
24211529; 24239819; 24246238

$$$$