10512259 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 17 17 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 4 14 5 14 6 14 7 14 8 14 10 14 1 2 3 4 4 4 5 6 6 7 7 8 8 9 11 11 11 5 10 9 5 6 9 7 8 12 10 13 10 14 11 15 16 17 1 1 2 2 1 1 1 2 1 2 1 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 4.269 3.403 4.269 2.5369 4.269 2.5369 3.403 3.403 2.5369 2 4.8059 2 2.8469 2 2.2269 0.75 -2.25 2.25 0.75 0.25 0.25 -0.75 -0.75 1.75 -1.25 2.25 0.56 -1.06 -1.06 2.7869 2.56 1.7131 8 8 8 8 8 8 4 4 5 6 7 8 5 6 7 8 10 10 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 158 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 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 0000037180702000060000000000000000000000000000000000300000000000000000010000001A02000000000C068098203200800000008802A05200000200002405000888010002C8082032811710802100208000088D870888808E04000000008100000800000001020000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 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 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 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 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]ethanone IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 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/C8H6Cl2O/c1-5(11)7-3-2-6(9)4-8(7)10/h2-4H,1H3/i2+2,3+2,4+2,6+2,7+2,8+2 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 XMCRWEBERCXJCH-NWGZEHKNSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 199.9990221 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C8H6Cl2O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 200.99 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=O)C1=C(C=C(C=C1)Cl)Cl SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=O)[14C]1=[14C]([14CH]=[14C]([14CH]=[14CH]1)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 2021.05.07 199.9990221 11 0 0 0 0 0 0 6 1 -1