11855 1 2 3 4 5 6 7 8 9 10 11 12 17 17 17 17 17 6 6 6 6 6 6 1 1 2 3 4 5 6 6 7 8 9 10 11 6 7 8 9 10 7 8 10 9 11 11 12 1 1 1 1 1 2 1 1 2 1 2 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 3.732 2 5.4641 5.4641 2 3.732 2.866 4.5981 4.5981 2.866 3.732 3.732 1.5 0.5 0.5 -1.5 -1.5 0.5 0 0 -1 -1 -1.5 -2.12 8 8 8 8 8 8 6 6 7 8 9 10 7 8 10 9 11 11 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 125 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0000037100600000070000000000000000000000000000000000300000000000000000010000001802000000000802801020300080000000800020420000020000200500008A400002880820228112108020002080000888070000000000001000008000040000200001000008000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,2,3,4,5-pentachlorobenzene IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,2,3,4,5-pentachlorobenzene IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,2,3,4,5-pentachlorobenzene IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,2,3,4,5-pentachlorobenzene IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,2,3,4,5-pentakis(chloranyl)benzene IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,2,3,4,5-pentachlorobenzene InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C6HCl5/c7-2-1-3(8)5(10)6(11)4(2)9/h1H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 CEOCDNVZRAIOQZ-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 249.849138 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C6HCl5 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 250.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 247.852089 11 0 0 0 0 0 0 0 1 -1