KEGG   COMPOUND: C10490Help
Entry
C10490                      Compound                               

Name
Safrole
Formula
C10H10O2
Exact mass
162.0681
Mol weight
162.1852
Structure
Mol fileKCF fileDB search
Brite
Carcinogens [BR:br08008]
 Group 2B: Possibly carcinogenic to humans
  Compounds
   C10490  Safrole
BRITE hierarchy
Other DBs
CAS: 94-59-7
PubChem: 12673
ChEBI: 8994
ChEMBL: CHEMBL242273
KNApSAcK: C00002771
3DMET: B03895
NIKKAJI: J3.946B
LinkDB All DBs
KCF data Show

ATOM        12
            1   C8y C    26.3693  -15.9724
            2   C8y C    26.3752  -17.3698
            3   C8x C    27.5921  -15.2680
            4   O2x O    25.0361  -15.5358
            5   C8x C    27.5921  -18.0685
            6   O2x O    25.0419  -17.8064
            7   C8y C    28.8031  -15.9724
            8   C1x C    24.2209  -16.6711
            9   C8x C    28.8031  -17.3698
            10  C1b C    30.0024  -15.2737
            11  C2b C    31.2135  -15.9783
            12  C2a C    32.4245  -15.2796
BOND        13
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     7  10 1
            10   10  11 1
            11   11  12 2
            12    6   8 1
            13    7   9 2

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