6519 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 17 17 17 17 17 17 17 17 17 17 17 17 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 5 6 7 8 9 10 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 33 33 33 32 32 32 31 31 31 30 30 30 22 29 23 28 24 27 25 26 26 46 27 47 28 48 29 49 22 23 24 25 36 37 34 35 38 39 40 41 30 45 33 44 32 43 31 42 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 26 16 17 30 45 3 1 27 15 18 33 44 3 1 28 14 19 32 43 3 1 29 13 20 31 42 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 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 6.8301 5.4641 7.1962 2 2.366 3.366 10.6603 10.2942 9.2942 5.8301 7.1962 5.4641 8.0622 4.5981 6.3301 6.3301 7.8301 4.8301 3.732 8.9282 6.3301 7.1962 5.4641 5.8301 6.8301 6.8301 5.8301 3.732 8.9282 6.3301 9.7942 2.866 6.3301 5.0656 5.8626 7.5947 6.7976 5.3552 5.3552 7.3051 7.3051 9.4651 3.1951 5.5201 7.1401 8.1401 4.5201 3.1951 9.4651 4.3301 3.9641 2.9641 0.5 -0.866 0.866 -0.5 0.866 -0.866 -4.3301 -3.9641 -2.9641 0 0 1.732 -1.732 -2.5981 2.5981 -1.5 1.5 0 0.5 -0.5 0.866 -0.866 -2.5981 2.5981 -0.5 0.5 -3.4641 0 0 3.4641 -0.9749 -0.9749 0.9749 0.9749 1.2646 0.4675 -1.2646 -0.4675 0.81 -0.81 2.0611 -2.0611 -3.135 3.135 -1.81 1.81 3 3 3 3 26 27 28 29 17 18 19 20 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.396 Cactvs xemistry.com 2012.02.08 474 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.396 Cactvs xemistry.com 2012.02.08 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.396 Cactvs xemistry.com 2012.02.08 4 Count Rotatable Bond 5 E_NROTBONDS 3.396 Cactvs xemistry.com 2012.02.08 12 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.396 Cactvs xemistry.com 2012.02.08 00000371E0703C00078000000000000000000000000000000000000000000000000000000000001A02000800000E02B080830008000006000000000000000000000000000000000001001010000000000200000100000400000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.1.0 LexiChem openeye.com 2012.02.08 2,2,2-trichloro-1-[3-(2,2,2-trichloro-1-hydroxy-ethoxy)-2,2-bis[(2,2,2-trichloro-1-hydroxy-ethoxy)methyl]propoxy]ethanol IUPAC Name CAS-like Style 1 2.1.0 LexiChem openeye.com 2012.02.08 2,2,2-trichloro-1-[3-(2,2,2-trichloro-1-hydroxyethoxy)-2,2-bis[(2,2,2-trichloro-1-hydroxyethoxy)methyl]propoxy]ethanol IUPAC Name Preferred 1 2.1.0 LexiChem openeye.com 2012.02.08 2,2,2-trichloro-1-[3-(2,2,2-trichloro-1-hydroxyethoxy)-2,2-bis[(2,2,2-trichloro-1-hydroxyethoxy)methyl]propoxy]ethanol IUPAC Name Systematic 1 2.1.0 LexiChem openeye.com 2012.02.08 2,2,2-tris(chloranyl)-1-[3-[2,2,2-tris(chloranyl)-1-oxidanyl-ethoxy]-2,2-bis[[2,2,2-tris(chloranyl)-1-oxidanyl-ethoxy]methyl]propoxy]ethanol IUPAC Name Traditional 1 2.1.0 LexiChem openeye.com 2012.02.08 2,2,2-trichloro-1-[3-(2,2,2-trichloro-1-hydroxy-ethoxy)-2,2-bis[(2,2,2-trichloro-1-hydroxy-ethoxy)methyl]propoxy]ethanol InChI Standard 1 1.0.4 InChI iupac.org 2012.02.08 InChI=1S/C13H16Cl12O8/c14-10(15,16)5(26)30-1-9(2-31-6(27)11(17,18)19,3-32-7(28)12(20,21)22)4-33-8(29)13(23,24)25/h5-8,26-29H,1-4H2 InChIKey Standard 1 1.0.4 InChI iupac.org 2012.02.08 OKACKALPXHBEMA-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2012.02.08 5.1 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 725.701899 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 C13H16Cl12O8 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 725.69734 SMILES Canonical 1 1.7.6 OEChem openeye.com 2012.02.08 C(C(COC(C(Cl)(Cl)Cl)O)(COC(C(Cl)(Cl)Cl)O)COC(C(Cl)(Cl)Cl)O)OC(C(Cl)(Cl)Cl)O SMILES Isomeric 1 1.7.6 OEChem openeye.com 2012.02.08 C(C(COC(C(Cl)(Cl)Cl)O)(COC(C(Cl)(Cl)Cl)O)COC(C(Cl)(Cl)Cl)O)OC(C(Cl)(Cl)Cl)O Topological Polar Surface Area 7 E_TPSA 3.396 Cactvs xemistry.com 2012.02.08 118 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 719.71075 33 4 0 4 0 0 0 0 1 1