220721 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 28 29 30 17 17 17 17 17 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 3 4 5 6 6 7 7 8 8 8 8 9 9 10 10 12 13 14 14 15 15 16 16 17 17 18 19 20 21 11 11 11 18 19 12 29 13 30 9 10 11 22 12 14 13 15 16 17 18 23 19 24 20 25 21 26 20 21 27 28 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 2 1 2 1 2 1 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 28 29 30 2.903 2.5369 3.903 6.001 6.001 6.001 2.5369 4.269 5.135 4.269 3.403 6.001 3.403 5.135 5.135 6.8671 3.403 6.001 5.135 6.8671 4.269 4.269 4.5981 5.672 7.404 2.866 7.404 4.269 6.538 2 -0.366 1 1.366 3 -3 -1 -1 0 0.5 -1 0.5 0 -1.5 1.5 -1.5 0.5 -2.5 2 -2.5 1.5 -3 0.62 1.81 -1.19 0.19 -2.81 1.81 -3.62 -1.31 -1.31 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 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 2021.10.14 323 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 00000371C0703000070000000000000000000000000000000000306000000000000000014000001A02000800000D068098A0300680000200800220420000020000202500088800060A8808262283131280700024C01108980780E0E40E80200020000800000040004000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-chloro-2-[2,2,2-trichloro-1-(5-chloro-2-hydroxy-phenyl)ethyl]phenol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-chloro-2-[2,2,2-trichloro-1-(5-chloro-2-hydroxyphenyl)ethyl]phenol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-chloro-2-[2,2,2-trichloro-1-(5-chloro-2-hydroxyphenyl)ethyl]phenol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-chloro-2-[2,2,2-trichloro-1-(5-chloro-2-hydroxyphenyl)ethyl]phenol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-chloranyl-2-[2,2,2-tris(chloranyl)-1-(5-chloranyl-2-oxidanyl-phenyl)ethyl]phenol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-chloro-2-[2,2,2-trichloro-1-(5-chloro-2-hydroxy-phenyl)ethyl]phenol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C14H9Cl5O2/c15-7-1-3-11(20)9(5-7)13(14(17,18)19)10-6-8(16)2-4-12(10)21/h1-6,13,20-21H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 HDYCPSGGGILQTK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 385.901568 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C14H9Cl5O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 386.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=C(C=C1Cl)C(C2=C(C=CC(=C2)Cl)O)C(Cl)(Cl)Cl)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=C(C=C1Cl)C(C2=C(C=CC(=C2)Cl)O)C(Cl)(Cl)Cl)O 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 2021.10.14 383.904518 21 0 0 0 0 0 0 0 1 -1