10848898 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 17 17 17 17 8 6 6 6 6 6 6 6 6 1 1 1 1 13 14 1 2 3 4 5 6 6 6 7 8 8 9 10 10 11 11 13 7 12 13 13 9 7 8 9 10 11 14 13 12 15 12 16 17 1 1 1 1 2 2 1 1 1 2 1 1 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 2 3.732 5.4641 4.0981 2.866 3.732 2.866 4.5981 3.732 2.866 4.5981 3.732 4.5981 5.135 2.3291 5.135 4.9081 0.317 -2.683 2.317 2.683 1.817 0.317 -0.183 -0.183 1.317 -1.183 -1.183 -1.683 1.817 0.127 -1.493 -1.493 1.28 8 8 8 8 8 8 6 6 7 8 10 11 7 8 10 11 12 12 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 195 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 0000037180702000070000000000000000000000000000000000300000000000000000010000001A02000000000C078098E03000800000008802A05200000200002405000888010002C8482032811710802100208000088D870888808E04000000008100000800000001020000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2,2-dichloro-1-(2,4-dichlorophenyl)(214C)ethanone IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2,2-dichloro-1-(2,4-dichlorophenyl)(214C)ethanone IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2,2-dichloro-1-(2,4-dichlorophenyl)(2<SUP>14</SUP>C)ethanone IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2,2-dichloro-1-(2,4-dichlorophenyl)(214C)ethanone IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2,2-bis(chloranyl)-1-(2,4-dichlorophenyl)(214C)ethanone IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2,2-dichloro-1-(2,4-dichlorophenyl)(214C)ethanone InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C8H4Cl4O/c9-4-1-2-5(6(10)3-4)7(13)8(11)12/h1-3,8H/i8+2 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 LRXWJPURTZCTEH-PPJXEINESA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 259.901917 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C8H4Cl4O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 259.9 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=C(C=C1Cl)Cl)C(=O)C(Cl)Cl SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=C(C=C1Cl)Cl)C(=O)[14CH](Cl)Cl Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 17.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 257.904868 13 0 0 0 0 0 0 1 1 -1