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XDI

概要
表記:4,4'-propane-2,2-diylbis(2,6-dibromophenol)
組成式:C15 H12 Br4 O2
電荷:0
化学式量:543.871 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs12.014,4'-propane-2,2-diylbis(2,6-dibromophenol)
OpenEye OEToolkits1.7.02,6-dibromo-4-[2-(3,5-dibromo-4-hydroxy-phenyl)propan-2-yl]phenol

化合物記述子(線形表記)

種別プログラムバージョン表記
SMILESACDLabs12.01Brc1cc(cc(Br)c1O)C(c2cc(Br)c(O)c(Br)c2)(C)C
SMILES_CANONICALCACTVS3.370CC(C)(c1cc(Br)c(O)c(Br)c1)c2cc(Br)c(O)c(Br)c2
SMILESCACTVS3.370CC(C)(c1cc(Br)c(O)c(Br)c1)c2cc(Br)c(O)c(Br)c2
SMILES_CANONICALOpenEye OEToolkits1.7.0CC(C)(c1cc(c(c(c1)Br)O)Br)c2cc(c(c(c2)Br)O)Br
SMILESOpenEye OEToolkits1.7.0CC(C)(c1cc(c(c(c1)Br)O)Br)c2cc(c(c(c2)Br)O)Br
InChIInChI1.03InChI=1S/C15H12Br4O2/c1-15(2,7-3-9(16)13(20)10(17)4-7)8-5-11(18)14(21)12(19)6-8/h3-6,20-21H,1-2H3
InChIKeyInChI1.03VEORPZCZECFIRK-UHFFFAOYSA-N

222415

件を2024-07-10に公開中

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