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本ページは,以下の資料の試験研究で用いられた化合物について紹介すると同時に,有機概念図計算の適用について試みるものです。
※化合物検索と分子計算,有機概念図計算をしてくれた県立新潟女子短期大学2002年度入学生の金子祐子さんと津野あゆみさんに感謝します。 |
資料3の表2-2にあげられている化合物
※赤字は誤りと思われるものを修正した部分,CAS No.クリックで下窓にChime分子表示.
試験番号 | 化合物名 | CAS No. | ER_Binding RBA% |
ER_Reporter RA% |
化学式 |
---|---|---|---|---|---|
2-001 | beta-estradiol | 50-28-2 | 126 | 81.7 | C18H24O2 |
2-002 | alpha-estradiol | 57-91-0 | 80.1 | 1.27 | C18H24O2 |
2-003 | Estrone | 53-16-7 | 44.2 | 1.39 | C18H22O2 |
2-004 | Estriol | 50-27-1 | 33 | 24.7 | C18H24O3 |
2-005 | Ethynyl estradiol | 57-63-6 | 142 | 81.7 | C20H24O2 |
2-006 | estradiol valerate | 979-32-8 | 0.22 | 45.4 | C23H32O3 |
2-009 | beta-Estradiol 17-acetate | 1743-60-8 | 1.84 | 81.7 | C20H26O3 |
2-010 | Estriol 3-methyl ether | 1474-53-9 | 0.344 | 0.00397 | C19H26O3 |
2-011 | Estrone 3-methyl ether | 1624-62-0 | 0.146 | 0.0206 | C19H24O2 |
2-012 | Estradiol dipropionate | 113-38-2 | 0.00516 | 62.8 | C24H32O4 |
2-013 | Mestranol | 72-33-3 | 9.09 | 0.126 | C21H26O2 |
2-014 | beta-Estradiol 17-cypionate | 313-06-4 | 0.124 | 34 | C26H36O3 |
2-015 | beta-Estradiol 3-carboxymethyl ether | 41164-36-7 | 0.00649 | 0.00785 | C20H26O4 |
2-016 | beta-Estradiol 17-hemisuccinate | 7698-93-3 | 0.0267 | 17.8 | C22H28O5 |
2-017 | beta-Estradiol 17-enanthate | 4956-37-0 | 0.225 | 62.8 | C25H36O3 |
2-018 | 17alpha-Ethynylestradiol-3-cyclopentyl ether | 152-43-2 | 1.01 | 0.37 | C25H32O2 |
2-019 | Estrone Acetate | 901-93-9 | 1.32 | 14.6 | C20H24O3 |
2-020 | Estriol 3-carboxymethyl ether | 69260-14-6 | 0.00765 | 0.00166 | C20H26O5 |
2-021 | beta-Estradiol 17-propionate | 3758-34-7 | 0.62 | 81.7 | C21H28O3 |
2-022 | Estriol 3-benzyl ether | 18650-87-8 | 0.0299 | 0.00257 | C25H30O3 |
2-023 | 17-Epiestriol | 1228-72-4 | 103 | 81.7 | C18H24O3 |
2-024 | Estriol 16,17-diacetate | 805-26-5 | 1.26 | 81.7 | C22H28O5 |
2-025 | Estriol Triacetate | 2284-32-4 | 0.00687 | 48 | C24H30O6 |
2-026 | 16alpha-hydroxyestrone | 566-76-7 | 6.5 | 2.12 | C18H22O3 |
2-027 | 16-Ketoestradiol | 566-75-6 | 30.6 | 81.7 | C18H22O3 |
2-028 | 2-Hydroxyestradiol | 362-05-0 | 81.3 | 0.0164 | C18H24O3 |
2-029 | 4-Hydroxyestradiol | 5976-61-4 | 7.88 | 0.249 | C18H24O3 |
2-032 | 3-Deoxyestrone | 53-45-2 | 0.116 | 0.00329 | C18H22O |
2-033 | 4-Hydroxyestrone | 3131-23-5 | 1.31 | 0.00131 | C18H22O3 |
2-034 | 2-Methoxyestrone | 362-08-3 | 0.00601 | 0.0328 | C19H24O3 |
2-035 | 6beta-Hydroxyestradiol-17beta | 547-81-9 | 7.64 | 54.4 | C18H24O3 |
2-036 | 6alpha-hydroxyestradiol | 1229-24-9 | 59.7 | 0.395 | C18H24O3 |
2-037 | 6-Ketoestradiol | 571-92-6 | 66.4 | 81.7 | C18H22O3 |
2-038 | 6-Dehydroestrone | 2208-12-0 | 4.2 | 0.542 | C18H20O2 |
2-039 | 6-Ketoestradiol 6-(O-carboxymethyl)oxime | 35048-47-6 | 0.0803 | 0.0081 | C20H25NO6 |
2-040 | 6-Ketoestrone | 1476-34-2 | 7.77 | 0.166 | C18H20O3 |
2-041 | Equilin | 474-86-2 | 28.9 | 10.9 | C18H20O2 |
2-044 | 17-hydroxy-androstan-3-one | 521-18-6 | 0.0218 | 0.00155 | C19H30O2 |
2-045 | Norethynodrel | 68-23-5 | 0.282 | 0.543 | C20H26O2 |
2-046 | Norethrindrone | 68-22-4 | 0.153 | 0.0165 | C20H26O2 |
2-052 | 5alpha-Androstan-3beta-ol | 1224-92-6 | 0.0553 | 0.000703 | C19H32O |
2-055 | 5alpha-Androstane-3beta,17beta-diol | 571-20-0 | 1.28 | 0.636 | C19H32O2 |
2-056 | Dehydroepiandrosterone | 53-43-0 | 0.018 | 0.0003 | C19H28O2 |
2-064 | Testosterone,19-nor | 434-22-0 | 0.031 | 0.00302 | C18H26O2 |
2-068 | Estrone 3-hemisuccinate | 58534-72-8 | 58.8 | 0.407 | C23H28O5 |
2-074 | Oxymetholone | 434-07-1 | 0.0361 | 0.00015 | C21H32O3 |
3-005 | 4-n-Amylphenol | 14938-35-3 | 0.0032 | 0.000177 | C11H16O |
3-006 | p-n-Hexylphenol | 2446-69-7 | 0.00147 | 0.000176 | C12H18O |
3-007 | 4-Heptylphenol | 1987-50-4 | 0.000853 | 0.0000831 | C13H20O |
3-009 | 4-dodecyl-phenol | 104-43-8 | 0.238 | 0.00199 | C18H30O |
3-014 | p-(tert-amyl) phenol | 80-46-6 | 0.0173 | 0.000236 | C11H16O |
3-015 | Nonylphenol (mixture) ※異性体の混合物(分子モデルは p-nonylphenol) |
25154-52-3 | 0.143 | 0.00518 | C15H24O |
3-017 | 4-tert-Octylphenol | 140-66-9 | 0.124 | 0.0111 | C14H22O |
3-018 | 4-Cyclopentylphenol | 1518-83-8 | 0.00251 | 0.0000851 | C11H14O |
3-019 | 4-Cyclohexylphenol | 1131-60-8 | 0.0396 | 0.000542 | C12H16O |
3-020 | 4-(1-Adamantyl)phenol | 29799-07-3 | 1.7 | 0.0439 | C16H20O |
3-022 | 4-Nonylphenol | 84852-15-3 | 0.108 | 0.00507 | C15H24O |
3-043 | Butylparaben | 94-26-8 | 0.018 | 0.000687 | C11H14O3 |
3-044 | Hexyl p-hydroxybenzoate | 1083-27-8 | 0.0068 | 0.000812 | C13H18O3 |
3-045 | n-Dodecyl 4-hydroxybenzoate | 2664-60-0 | 0.00527 | 0.281 | C19H30O3 |
3-046 | 2-Ethylhexyl 4-hydroxybenzoate | 5153-25-3 | 0.0519 | 0.0035 | C15H22O3 |
3-047 | Propylparaben | 94-13-3 | 0.0093 | 0.000389 | C10H12O3 |
3-048 | n-Amyl-4-hydroxybenzoate | 6521-29-5 | 0.00568 | 0.000956 | C12H16O3 |
3-049 | Benzyl-4-hydroxybenzoate | 94-18-8 | 0.00473 | 0.000592 | C14H12O3 |
3-050 | Isopropyl-4-hydroxybenzoate | 4191-73-5 | 0.0453 | 0.00064 | C10H12O3 |
3-051 | 4-Hydroxybenzoic Acid Isoamyl Ester | 6521-30-8 | 0.0241 | 0.000802 | C12H16O3 |
3-058 | p-(pentyloxy)phenol | 18979-53-8 | 0.000814 | 0.000105 | C11H16O2 |
3-064 | 4-Cyclohexylresorcinol | 2138-20-7 | 0.0147 | 0.000217 | C12H16O2 |
3-079 | 4-Hexanoylresorcinol | 3144-54-5 | 0.00438 | 0.000644 | C12H16O3 |
3-083 | 4-Hydroxynonanophenone | 14392-69-9 | 0.00151 | 0.000163 | C15H22O2 |
3-162 | Di-n-pentylphthalate | 131-18-0 | 0.00165 | 0.000613 | C18H26O4 |
3-178 | Dibenzyl phthalate | 523-31-9 | 0.0189 | 0.000312 | C22H18O4 |
3-183 | Butylbenzyl phthalate | 85-68-7 | 0.00318 | 0.000199 | C19H20O4 |
3-314 | 1,1-Bis(4-hydroxyphenyl)-iso-butane | 1844-00-4 | 0.255 | 0.00183 | C16H18O2 |
4-008 | p-Phenylphenol | 92-69-3 | 0.0173 | 0.000229 | C12H10O |
4-011 | 4,4-Dihydroxydiphenyl | 92-88-6 | 0.0883 | 0.00028 | C12H10O2 |
4-014 | 4-Hydroxy-4'-chlorobiphenyl | 28034-99-3 | 0.0545 | 0.000582 | C12H9ClO |
4-015 | 4-(4-bromophenyl)phenol | 29558-77-8 | 0.0943 | 0.000648 | C12H9BrO |
4-016 | 4'-Methoxy-biphenyl-4-ol | 16881-71-3 | 0.0365 | 0.00053 | C13H12O2 |
4-018 | 4'-Hydroxy-4-biphenylcarbonitrile | 19812-93-2 | 0.00144 | 0.000246 | C13H9NO |
4-023 | 4-(Phenylmethyl)-phenol | 101-53-1 | 0.0223 | 0.0002 | C13H12O |
4-024 | 4,4'-Dihydroxydiphenylmethane | 620-92-8 | 0.0719 | 0.00063 | C13H12O2 |
4-025 | 4,4'-Ethylidenebisphenol | 2081-08-5 | 0.0715 | 0.00077 | C14H14O2 |
4-026 | 4-alpha-Cumylphenol | 599-64-4 | 0.107 | 0.00051 | C15H16O |
4-027 | Bisphenol A | 80-05-7 | 0.195 | 0.00278 | C15H16O2 |
4-028 | 2,2-bis-(4-Hydroxyphenyl)-butane | 77-40-7 | 0.593 | 0.00388 | C16H18O2 |
4-029 | 2,2-Bis(4-hydroxyphenyl)-4-methyl-n-pentane | 6807-17-6 | 2.79 | 0.041 | C18H22O2 |
4-030 | 4,4'-(1-Phenylethylidene)bisphenol | 1571-75-1 | 0.0803 | 0.00018 | C20H18O2 |
4-031 | tris(Hydroxyphenyl)ethane | 27955-94-8 | 0.0407 | 0.00035 | C20H18O3 |
4-032 | 2-[Bis(4-hydroxyphenyl)methyl]benzylalcohol= Phenolphthalol | 81-92-5 | 0.119 | 0.00059 | C20H18O3 |
4-033 | 4,4'-(Hexafluoroisopropylidene)diphenol | 1478-61-1 | 0.774 | 0.0102 | C15H10F6O2 |
4-034 | 4,4'-Cyclohexylidenebisphenol | 843-55-0 | 0.212 | 0.00277 | C18H20O2 |
4-044 | 4,4'-Sulfonyldiphenol | 80-09-1 | 0.0055 | 0.00025 | C12H10O4S |
4-047 | m-Cresol purple, sodium salt | 62625-31-4 | 0.00383 | 0.000154 | C21H17NaO5S |
4-050 | 2,2-Bis-(3,5-dimethyl-4-hydroxyphenyl)-propane | 5613-46-7 | 0.0195 | 0.000201 | C19H24O2 |
4-052 | 2,2-Bis(4-hydroxy-3-methylphenyl)propane | 79-97-0 | 0.129 | 0.00189 | C17H20O2 |
4-065 | o,p'-DDD | 53-19-0 | 0.00571 | 0.000186 | C14H10Cl4 |
4-078 | 4,4'-Ethylenedi-m-toluidine | 22856-62-8 | 0.00189 | 0.000237 | C16H20N2 |
4-081 | Hexestrol | 84-16-2 | 37.6 | 29.2 | C18H22O2 |
4-082 | Dehydrostilbestrol | 84-17-3 | 20.6 | 8.97 | C18H18O2 |
4-087 | Benzyl 2,4-dihydroxyphenylketone | 3669-41-8 | 0.00213 | 0.000122 | C14H12O3 |
4-088 | Benzyl 4-hydroxyphenylketone | 2491-32-9 | 0.00386 | 0.000485 | C14H12O2 |
4-089 | Hexestrol dipropionate | 4825-53-0 | 0.269 | 81.7 | C24H30O4 |
4-091 | Diethylstilbestrol | 56-53-1 | 88.9 | 40.8 | C18H20O2 |
4-094 | 4-Amino-4'-hydroxystilbene | 836-44-2 | 0.00111 | 0.000565 | C14H13NO |
4-095 | Piceatannol | 10083-24-6 | 0.00914 | 0.000311 | C14H12O4 |
4-097 | Resveratrol | 501-36-0 | 0.00314 | 0.000677 | C14H12O3 |
4-100 | Diethylstilbestrol dipropionate | 130-80-3 | 9.82 | 81.7 | C24H28O4 |
4-101 | Triphenylethylene | 58-72-0 | 0.0736 | 0.000556 | C20H16 |
4-103 | 4-Hydroxybenzophenone | 1137-42-4 | 0.0108 | 0.000314 | C13H10O2 |
4-105 | 3-Hydroxybenzophenone | 13020-57-0 | 0.013 | 0.000318 | C13H10O2 |
4-106 | 4,4'-Dihydroxybenzophenone | 611-99-4 | 0.017 | 0.000495 | C13H10O3 |
4-107 | 2,4-Dihydroxybenzophenone | 131-56-6 | 0.0139 | 0.000338 | C13H10O3 |
4-108 | 2,4,4'-Trihydroxybenzophenone | 1470-79-7 | 0.0738 | 0.00218 | C13H10O4 |
4-112 | 2,2',4,4'-Tetrahydroxybenzophenone | 131-55-5 | 0.0925 | 0.00249 | C13H10O5 |
4-113 | 4-Chloro-4'-hydroxybenzophenone | 42019-78-3 | 0.00812 | 0.000463 | C13H9ClO2 |
4-114 | 4-Fluoro-4'-hydroxybenzophenone | 25913-05-7 | 0.00314 | 0.000417 | C13H9FO2 |
4-117 | 4,4'-Dibromobenzophenone | 3988-03-2 | 0.00821 | 0.000308 | C13H8Br2O |
4-118 | 4-Phenoxyphenol | 831-82-3 | 0.0579 | 0.0000826 | C12H10O2 |
4-119 | Hydroquinone monobenzylether | 103-16-2 | 0.00104 | 0.000229 | C13H12O2 |
4-120 | 4,4'-Oxydiphenol | 1965-09-9 | 0.17 | 0.000342 | C12H10O3 |
4-132 | 4-Hydroxychalcone | 20426-12-4 | 0.00123 | 0.000591 | C15H12O2 |
4-137 | 4-Hydroxyazobenzene | 1689-82-3 | 0.0747 | 0.000754 | C12H10N2O |
4-139 | 4,4'-(1,3-Adamantanediyl) diphenol | 37677-93-3 | 0.383 | 0.00509 | C22H24O2 |
4-143 | Phloretin | 60-82-2 | 0.0154 | 0.000165 | C15H14O5 |
4-144 | 3,3,3',3'-Tetramethyl-1,1'-spirobisindane-5,5',6,6'-tetrol | 77-08-7 | 0.0999 | 0.000259 | C21H24O4 |
4-145 | Isoliquirtigenin | 961-29-5 | 0.0528 | 0.00315 | C15H12O4 |
4-147 | 4,4'-Thiobis-phenol | 2664-63-3 | 0.243 | 0.00382 | C12H10O2S |
4-163 | Sudan orange G | 2051-85-6 | 0.00415 | 0.000522 | C12H10N2O2 |
4-184 | a,a'-Diethyl-4,4'-dihydroxystilbene= cis-Diethylstilbestrol | 6898-97-1 | 65.9 | 20.6 | C18H20O2 |
4-217 | trans-4-Hydroxystilbene | 6554-98-9 | 0.0133 | 0.000717 | C14H12O |
4-222 | Bromotriphenylethylene | 1607-57-4 | 2.71 | 0.00815 | C20H15Br |
4-241 | 4,4'-(Hexafluoroisopropylidene)dianiline | 1095-78-9 | 0.0571 | 0.000257 | C15H12F6N2 |
4-259 | trans-1,2-Bis(4-fluorobenzoyl)ethylene | 25650-13-9 | 0.0222 | 0.000124 | C16H10F2O2 |
5-001 | Biochanin A | 491-80-5 | 0.00126 | 0.000758 | C16H12O5 |
5-002 | Daidzein | 486-66-8 | 0.18 | 0.0054 | C15H10O4 |
5-003 | 2-Carbethoxy-5,7-dihydroxy-4'-methoxyisoflavone | 15485-76-4 | 0.0429 | 0.00042 | C19H16O7 |
5-005 | 3',4',7-Trihydroxyisoflavone | 485-63-2 | 0.0378 | 0.000605 | C15H10O5 |
5-006 | Kaempferol | 520-18-3 | 0.029 | 0.000673 | C15H10O6 |
5-007 | Naringenin | 480-41-1 | 0.00533 | 0.000552 | C15H12O5 |
5-008 | Luteolin | 491-70-3 | 0.00336 | 0.000362 | C15H10O6 |
5-011 | Morin | 480-16-0 | 0.0011 | 0.000196 | C15H10O7 |
5-012 | apigenin | 520-36-5 | 0.0179 | 0.00143 | C15H10O5 |
5-013 | (+/-)-Naringenin ※ラセミ体のため分子モデル略(一方は5-007) |
93602-28-9 |
0.00155 | 0.000518 | C15H12O5 |
5-014 | 6-Hydroxyflavanone | 4250-77-5 | 0.0183 | 0.000322 | C15H12O3 |
5-016 | Benz(a)anthracene | 56-55-3 | 0.0518 | 0.00178 | C18H12 |
5-022 | 6-Bromo-2-naphthol | 15231-91-1 | 0.00216 | 0.000173 | C10H7BrO |
5-028 | p-Naphtholbenzein | 145-50-6 | 0.245 | 0.00177 | C27H18O2 |
5-029 | 2-Hydroxy-9-fluorenone | 6949-73-1 | 0.00195 | 0.000191 | C13H8O2 |
5-031 | 6-Benzoyl-2-naphthol | 52222-87-4 | 0.0184 | 0.00239 | C17H12O2 |
5-032 | 2-hydroxyfluorene | 2443-58-5 | 0.00061 | 0.000323 | C13H10O |
5-040 | 6-Hydroxy-2-naphthyl disulfide | 6088-51-3 | 0.0669 | 0.000675 | C20H14O2S2 |
5-054 | Alternariol | 641-38-3 | 0.0101 | 0.000245 | C14H10O5 |
5-067 | 6-Hydroxyflavone | 6665-83-4 | 0.00482 | 0.00037 | C15H10O3 |
5-093 | alpha-Naphtholbenzein | 6948-88-5 | 0.356 | 0.00119 | C27H20O3 |
5-095 | Formononetin | 485-72-3 | 0.0265 | 0.00238 | C16H12O4 |
5-098 | 2,3-Diphenyl-1-indenone | 1801-42-9 | 0.0784 | 0.000332 | C21H14O |
5-099 | alpha-Naphtholphthalein | 596-01-0 | 0.0389 | 0.0021 | C28H18O4 |
6-001 | Zearalenone | 17924-92-4 | 2.83 | 1.27 | C18H22O5 |
6-002 | beta-Zearalanol | 42422-68-4 | 17.6 | 0.954 | C18H26O5 |
6-003 | alpha-Zearalenol | 36455-72-8 | 52.7 | 81.7 | C18H24O5 |
6-004 | beta-Zearalenol | 71030-11-0 | 1.68 | 0.035 | C18H24O5 |
6-005 | Zearalanone | 5975-78-0 | 3.22 | 2.58 | C18H22O5 |
6-006 | Coumestrol | 479-13-0 | 0.264 | 0.0408 | C15H8O5 |
6-007 | Genistein | 446-72-0 | 0.12 | 0.0334 | C15H10O5 |
6-013 | 3-Phenylumbelliferone | 6468-96-8 | 0.0229 | 0.000789 | C15H10O3 |
6-019 | Kepone | 143-50-0 | 0.0155 | 0.000106 | C10Cl10O |
6-043 | 3-(2-Benzothiazolyl)umbelliferone | 58851-99-3 | 0.00631 | 0.0007 | C16H9NO3S |
試験番号の分類
試験番号 | 種別 |
---|---|
2 | ステロイド |
3 | ベンゼン単環 |
4 | 非縮合多環 |
5 | 縮合多環 |
6 | その他 |
図1 上記化合物の有機概念図上の分布
参考:他の環境ホルモン関連化合物の有機概念図(図2)
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