KEGG   COMPOUND: C11172Help
Entry
C11172                      Compound                               

Name
Simazine
Formula
C7H12ClN5
Exact mass
201.0781
Mol weight
201.6567
Structure
Mol fileKCF fileDB search
Brite
Endocrine disrupting compounds [BR:br08006]
 Pesticides and herbicides
  Triazine herbicides
   C11172  Simazine
Pesticides [BR:br08007]
 Pesticides
  Herbicides
   Triazine herbicides
    C11172  Simazine
Carcinogens [BR:br08008]
 Group 3: Not classifiable as to its carcinogenicity to humans
  Compounds
   C11172  Simazine
BRITE hierarchy
Other DBs
CAS: 122-34-9
PubChem: 13354
ChEBI: 27496
ChEMBL: CHEMBL1605837
NIKKAJI: J2.927K
LinkDB All DBs
KCF data Show

ATOM        13
            1   N5x N    27.6444  -16.9731
            2   C8y C    27.6444  -18.3738
            3   N5x N    28.8604  -19.0741
            4   C8y C    30.0692  -18.3738
            5   N5x N    30.0692  -16.9731
            6   C8y C    28.8604  -16.2727
            7   X   Cl   28.8469  -14.8720
            8   N1b N    26.4275  -19.0670
            9   N1b N    31.2735  -19.0741
            10  C1b C    32.4832  -18.3667
            11  C1a C    33.6929  -19.0670
            12  C1b C    25.2107  -18.3667
            13  C1a C    23.9940  -19.0601
BOND        13
            1     6   7 1
            2     1   2 2
            3     2   8 1
            4     2   3 1
            5     4   9 1
            6     3   4 2
            7     9  10 1
            8     4   5 1
            9    10  11 1
            10    5   6 2
            11    8  12 1
            12    6   1 1
            13   12  13 1

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