C13624


Entry
C13624                      Compound                               
Name
Bisphenol A;
2,2-Bis(4-Hydroxyphenyl)propane
Formula
C15H16O2
Exact mass
228.115
Mol weight
228.2863
Structure
Reaction
R06879 R06880 R06881 R06883 R06884
Pathway
map00363  Bisphenol degradation
map01100  Metabolic pathways
map01120  Microbial metabolism in diverse environments
map05207  Chemical carcinogenesis - receptor activation
Enzyme
1.14.13.-       1.14.-.-        1.97.1.-
Brite
Endocrine disrupting compounds [BR:br08006]
 Plasticizers and plastics
  Bisphenols
   C13624  Bisphenol A
Other DBs
CAS: 80-05-7
PubChem: 586242
ChEBI: 33216
PDB-CCD: 2OH[PDBj]
NIKKAJI: J3.531I
KCF data

ATOM        17
            1   C8x C    25.2256  -16.6002
            2   C8y C    25.2177  -18.0002
            3   C8x C    26.4290  -18.7072
            4   C8x C    27.6413  -18.0141
            5   C8y C    27.6492  -16.6141
            6   C8x C    26.4451  -15.9072
            7   O1a O    24.0016  -18.6939
            8   C1d C    28.8661  -15.9221
            9   C8y C    30.0040  -16.6299
            10  C1a C    27.6450  -15.2168
            11  C1a C    30.0703  -15.2099
            12  C8x C    30.0610  -18.0233
            13  C8x C    31.2687  -18.7311
            14  C8y C    32.4858  -18.0391
            15  C8x C    32.4948  -16.6391
            16  C8x C    31.2869  -15.9313
            17  O1a O    33.6935  -18.7469
BOND        18
            1     2   3 1
            2     8   9 1
            3     3   4 2
            4     8  10 1
            5     4   5 1
            6     8  11 1
            7     5   6 2
            8     6   1 1
            9     2   7 1
            10    1   2 2
            11    9  12 2
            12   12  13 1
            13   13  14 2
            14   14  15 1
            15   15  16 2
            16   16   9 1
            17    5   8 1
            18   14  17 1