20377074 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 17 17 17 17 17 17 17 17 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 2 3 4 5 6 7 8 9 9 9 10 10 10 11 11 11 13 13 14 16 16 17 17 9 11 12 12 14 15 16 17 10 12 14 13 16 18 12 13 15 19 20 15 17 21 22 23 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 9 1 10 12 14 3 1 10 9 13 16 18 3 1 11 2 12 13 15 3 1 16 7 10 17 21 3 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 4.9568 5.7332 4.8424 3.8243 7.5476 8.1724 3.9318 2 5.2156 3.4836 5.4744 4.7378 2.9836 7.0476 7.3064 3.2247 2.2588 2.8689 2.7129 2.4358 3.0643 2.2048 1.6412 -0.8421 2.0557 3.0669 2.4791 -1.501 0.8309 -2.5492 -3.0669 0.1238 -0.8762 1.0897 2.0723 -0.0102 -0.635 0.3309 -1.8421 -2.1009 -0.9571 0.5476 -0.3007 -2.441 -1.4833 -2.0469 3 3 3 3 9 10 11 16 1 13 2 7 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.396 Cactvs xemistry.com 2012.02.08 391 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.396 Cactvs xemistry.com 2012.02.08 0 Count Hydrogen Bond Donor 5 E_NHDONORS 3.396 Cactvs xemistry.com 2012.02.08 0 Count Rotatable Bond 5 E_NROTBONDS 3.396 Cactvs xemistry.com 2012.02.08 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.396 Cactvs xemistry.com 2012.02.08 0000037180700000078000000000000000000000000182000000200000000000000000000000001802000000000D038000C00000000000008000004000000000002000000008400002080000020100000000000080000800030080C00E80000000000000000000000000000001100048800200 IUPAC Name Allowed 1 2.1.0 LexiChem openeye.com 2012.02.08 1,2,3,4,7,7-hexachloro-5-(1,2-dichloroethyl)bicyclo[2.2.1]hept-2-ene IUPAC Name CAS-like Style 1 2.1.0 LexiChem openeye.com 2012.02.08 1,2,3,4,7,7-hexachloro-5-(1,2-dichloroethyl)bicyclo[2.2.1]hept-2-ene IUPAC Name Preferred 1 2.1.0 LexiChem openeye.com 2012.02.08 1,2,3,4,7,7-hexachloro-5-(1,2-dichloroethyl)bicyclo[2.2.1]hept-2-ene IUPAC Name Systematic 1 2.1.0 LexiChem openeye.com 2012.02.08 5-[1,2-bis(chloranyl)ethyl]-1,2,3,4,7,7-hexakis(chloranyl)bicyclo[2.2.1]hept-2-ene IUPAC Name Traditional 1 2.1.0 LexiChem openeye.com 2012.02.08 1,2,3,4,7,7-hexachloro-5-(1,2-dichloroethyl)bicyclo[2.2.1]hept-2-ene InChI Standard 1 1.0.4 InChI iupac.org 2012.02.08 InChI=1S/C9H6Cl8/c10-2-4(11)3-1-7(14)5(12)6(13)8(3,15)9(7,16)17/h3-4H,1-2H2 InChIKey Standard 1 1.0.4 InChI iupac.org 2012.02.08 LIAJOCPBQSUISJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2012.02.08 4.8 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 397.791871 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 C9H6Cl8 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 397.76794 SMILES Canonical 1 1.7.6 OEChem openeye.com 2012.02.08 C1C(C2(C(=C(C1(C2(Cl)Cl)Cl)Cl)Cl)Cl)C(CCl)Cl SMILES Isomeric 1 1.7.6 OEChem openeye.com 2012.02.08 C1C(C2(C(=C(C1(C2(Cl)Cl)Cl)Cl)Cl)Cl)C(CCl)Cl Topological Polar Surface Area 7 E_TPSA 3.396 Cactvs xemistry.com 2012.02.08 0 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 393.797772 17 4 0 4 0 0 0 0 1 1