KEGG   COMPOUND: C03690Help
Entry
C03690                      Compound                               

Name
Bis(2-ethylhexyl)phthalate;
Di(2-ethylhexyl)phthalate;
Dioctyl phthalate;
DEHP
Formula
C24H38O4
Exact mass
390.277
Mol weight
390.5561
Structure
Mol fileKCF fileDB search
Reaction
Enzyme
Brite
Endocrine disrupting compounds [BR:br08006]
 Plasticizers and plastics
  Phthalates
   C03690  Diethylhexyl phthalate
Carcinogens [BR:br08008]
 Group 2B: Possibly carcinogenic to humans
  Compounds
   C03690  Bis(2-ethylhexyl)phthalate
   C03690  Di(2-ethylhexyl)phthalate
BRITE hierarchy
Other DBs
CAS: 117-81-7
PubChem: 6464
ChEBI: 17747
ChEMBL: CHEMBL1242017 CHEMBL402794
KNApSAcK: C00035576
NIKKAJI: J2.909B
KCF data Show

ATOM        28
            1   C8x C     9.9400  -17.7800
            2   C8x C     9.9400  -19.1800
            3   C8x C    11.1524  -19.8800
            4   C8y C    12.3649  -19.1800
            5   C8y C    12.3649  -17.7800
            6   C8x C    11.1524  -17.0800
            7   C7a C    13.6024  -17.0800
            8   O7a O    13.6086  -15.6803
            9   O6a O    14.7934  -17.7783
            10  C1b C    14.8025  -14.9977
            11  C1c C    15.9800  -15.6842
            12  C1b C    17.1820  -14.9969
            13  C1b C    18.3603  -15.6837
            14  C1b C    19.5618  -14.9965
            15  C1b C    15.9741  -17.0799
            16  C1a C    17.1865  -17.7799
            17  C1a C    20.7404  -15.6834
            18  C7a C    13.5960  -19.8910
            19  O6a O    14.8012  -19.1953
            20  O7a O    13.5957  -21.2799
            21  C1b C    14.7962  -21.9734
            22  C1c C    15.9862  -21.2866
            23  C1b C    17.1760  -21.9738
            24  C1b C    18.3663  -21.2868
            25  C1b C    15.9866  -19.8803
            26  C1a C    17.1792  -19.1919
            27  C1b C    19.5559  -21.9740
            28  C1a C    20.7464  -21.2868
BOND        28
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     7   9 2
            10    8  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   11  15 1
            16   15  16 1
            17   14  17 1
            18    4  18 1
            19   18  19 2
            20   18  20 1
            21   20  21 1
            22   21  22 1
            23   22  23 1
            24   23  24 1
            25   22  25 1
            26   25  26 1
            27   24  27 1
            28   27  28 1

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