10752263 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 17 17 17 8 6 6 6 6 6 6 6 6 1 1 1 1 1 5 14 6 14 7 14 8 14 9 14 11 14 1 2 3 4 5 5 5 6 7 7 8 8 9 9 10 12 12 6 11 12 10 6 7 10 8 9 13 11 14 11 15 12 16 17 1 1 1 2 2 1 1 1 2 1 2 1 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 5.135 3.403 2.5369 4.269 3.403 4.269 2.5369 4.269 2.5369 3.403 3.403 2.5369 2 4.8059 2 1.9264 2.3249 0.25 -2.75 2.75 1.75 0.25 -0.25 -0.25 -1.25 -1.25 1.25 -1.75 1.75 0.06 -1.56 -1.56 1.8577 1.1674 8 8 8 8 8 8 5 5 6 7 8 9 6 7 8 9 11 11 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 172 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 0000037180702000060000000000000000000000000000000000300000000000000000010000001A02000000000C078098603000800000008802A05200000200002405000888010002C8482032811710802100208000088D870888808E04000000008100000800000001020000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-chloro-1-(2,4-dichloro(1,2,3,4,5,6-14C6)cyclohexa-1,3,5-trien-1-yl)ethanone IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-chloro-1-(2,4-dichloro-1-(1,2,3,4,5,6-14C6)cyclohexa-1,3,5-trienyl)ethanone IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-chloro-1-(2,4-dichloro(1,2,3,4,5,6-<SUP>14</SUP>C<SUB>6</SUB>)cyclohexa-1,3,5-trien-1-yl)ethanone IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-chloro-1-(2,4-dichloro(1,2,3,4,5,6-14C6)cyclohexa-1,3,5-trien-1-yl)ethanone IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[2,4-bis(chloranyl)(1,2,3,4,5,6-14C6)cyclohexa-1,3,5-trien-1-yl]-2-chloranyl-ethanone IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-chloro-1-(2,4-dichloro(1,2,3,4,5,6-14C6)cyclohexa-1,3,5-trien-1-yl)ethanone InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C8H5Cl3O/c9-4-8(12)6-2-1-5(10)3-7(6)11/h1-3H,4H2/i1+2,2+2,3+2,5+2,6+2,7+2 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 VYWPPRLJNVHPEU-LXDXDOQUSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 233.960050 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C8H5Cl3O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 235.43 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=C(C=C1Cl)Cl)C(=O)CCl SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 [14CH]1=[14CH][14C](=[14C]([14CH]=[14C]1Cl)Cl)C(=O)CCl 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 2021.05.07 233.960050 12 0 0 0 0 0 0 6 1 -1