3598 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 17 17 17 17 17 17 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 2 3 4 5 6 7 7 8 8 9 9 9 9 10 10 11 11 12 13 14 15 16 17 18 19 20 21 14 15 16 17 18 19 12 26 13 27 10 11 22 23 12 14 13 15 16 17 18 19 20 21 20 21 24 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 2 2 2 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 6.001 6.2386 2.5369 3.6674 6.001 6.9226 2.5369 2.9834 4.269 4.269 4.611 3.403 3.9682 5.135 5.5958 3.403 4.3102 5.135 5.9378 4.269 5.295 3.818 4.8796 4.269 5.5071 2 2.5849 -1.2057 0.1416 -3.2057 3.2057 -3.2057 2.0209 -1.2057 1.3264 -0.2057 -1.2057 0.734 -1.7057 1.5 -1.7057 0.9076 -2.7057 2.4397 -2.7057 1.8473 -3.2057 2.6133 0.2197 -0.3134 -3.8257 3.196 -1.5157 1.8013 8 8 8 8 8 8 8 8 8 8 8 8 10 10 11 11 12 13 14 15 16 17 18 19 12 14 13 15 16 17 18 19 20 21 20 21 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 328 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0000037180703000070000000000000000000000000000000000306000000000000000014000001A02000800000C06809820300680000200800220420000020000202540008A40040B8808262283121280700024C01108980780E0E40E00201021008908040040204201121008000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,4,6-trichloro-2-[(2,3,5-trichloro-6-hydroxy-phenyl)methyl]phenol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,4,6-trichloro-2-[(2,3,5-trichloro-6-hydroxyphenyl)methyl]phenol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,4,6-trichloro-2-[(2,3,5-trichloro-6-hydroxyphenyl)methyl]phenol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,4,6-trichloro-2-[(2,3,5-trichloro-6-hydroxyphenyl)methyl]phenol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,4,6-tris(chloranyl)-2-[[2,3,5-tris(chloranyl)-6-oxidanyl-phenyl]methyl]phenol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,4,6-trichloro-2-(2,3,5-trichloro-6-hydroxy-benzyl)phenol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C13H6Cl6O2/c14-6-2-8(16)12(20)4(10(6)18)1-5-11(19)7(15)3-9(17)13(5)21/h2-3,20-21H,1H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ACGUYXCXAPNIKK-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 7.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 405.846945 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C13H6Cl6O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 406.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=C(C(=C(C(=C1Cl)Cl)CC2=C(C(=CC(=C2Cl)Cl)Cl)O)O)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=C(C(=C(C(=C1Cl)Cl)CC2=C(C(=CC(=C2Cl)Cl)Cl)O)O)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 40.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 403.849896 21 0 0 0 0 0 0 0 1 -1