KEGG   COMPOUND: C10472Help
Entry
C10472                      Compound                               

Name
Isosafrole
Formula
C10H10O2
Exact mass
162.0681
Mol weight
162.1852
Structure
Mol fileKCF fileDB search
Brite
Carcinogens [BR:br08008]
 Group 3: Not classifiable as to its carcinogenicity to humans
  Compounds
   C10472  Isosafrole
BRITE hierarchy
Other DBs
CAS: 120-58-1
PubChem: 12655
ChEBI: 6054
ChEMBL: CHEMBL487603
KNApSAcK: C00002753
3DMET: B03877
NIKKAJI: J5.328G
LinkDB All DBs
KCF data Show

ATOM        12
            1   C8y C    26.9294  -16.2524
            2   C8y C    26.9353  -17.6557
            3   C8x C    28.1521  -15.5480
            4   O2x O    25.5962  -15.8215
            5   C8x C    28.1521  -18.3484
            6   O2x O    25.6020  -18.0864
            7   C8y C    29.3630  -16.2524
            8   C1x C    24.7810  -16.9570
            9   C8x C    29.3630  -17.6557
            10  C2b C    30.5623  -15.5480
            11  C2b C    31.7734  -16.2467
            12  C1a C    32.9843  -15.5421
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 2
            11   11  12 1
            12    6   8 1
            13    7   9 2

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