69029 1 2 3 4 5 6 7 8 9 10 11 12 13 17 17 17 17 17 17 8 6 6 6 6 6 6 1 2 3 4 5 6 7 8 8 9 10 11 12 8 8 9 10 11 12 13 9 10 11 12 13 13 1 1 1 1 1 1 2 1 1 2 2 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 4.232 3.232 2 5.4641 2 5.4641 3.732 3.732 2.866 4.5981 2.866 4.5981 3.732 1.933 1.933 1.067 1.067 -0.933 -0.933 -1.933 1.067 0.567 0.567 -0.433 -0.433 -0.933 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 309 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 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 0000037100602000070000000000000000000000000000000000200000000000000000000000000A020000000008060080800000000000008800805000000000002000000008400002484000000000000000000000000801020000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,3,4,4,5,6-hexachlorocyclohexa-2,5-dien-1-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,3,4,4,5,6-hexachloro-1-cyclohexa-2,5-dienone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,3,4,4,5,6-hexachlorocyclohexa-2,5-dien-1-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,3,4,4,5,6-hexachlorocyclohexa-2,5-dien-1-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,3,4,4,5,6-hexakis(chloranyl)cyclohexa-2,5-dien-1-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,3,4,4,5,6-hexachlorocyclohexa-2,5-dien-1-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C6Cl6O/c7-1-3(13)2(8)5(10)6(11,12)4(1)9 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 SLKWROUNLHVIIQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 299.805081 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C6Cl6O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 300.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1(=C(C(C(=C(C1=O)Cl)Cl)(Cl)Cl)Cl)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1(=C(C(C(=C(C1=O)Cl)Cl)(Cl)Cl)Cl)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 17.1 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 297.808031 13 0 0 0 0 0 0 0 1 -1