58708341 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 22 22 8 8 8 8 8 8 8 8 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 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 3 5 6 7 4 8 9 10 18 26 17 25 16 24 15 23 14 22 13 21 12 20 11 19 12 29 30 27 28 16 31 32 15 33 34 35 36 37 38 18 39 40 41 42 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 1 1 1 1 1 1 1 1 1 1 1 1 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 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 5.2181 3.486 4.352 2.62 6.0841 6.0271 4.4091 4.352 2.677 4.295 3.986 2.986 5.2181 4.7181 5.7181 6.0841 2.62 3.486 4.9015 2.0706 4.889 3.8026 6.6335 6.7041 2 3.8151 3.0508 2.3796 4.5925 3.9212 5.6166 4.8195 4.1116 4.7829 5.6533 6.3245 6.6947 6.2962 2.0094 2.408 3.0875 3.8846 -1 1 -0.5 0.5 -0.5 -1.5878 -1.5878 0.5 1.5878 1.5878 2.5388 2.5388 1 -2.5388 -2.5388 0.5 -0.5 -1 1.7167 1.7168 0.1901 -1.7167 -1.7167 -0.5 0.5 -0.19 3.1554 2.6678 2.6678 3.1554 1.475 1.475 -2.6678 -3.1554 -3.1554 -2.6678 0.3923 1.0826 -0.3923 -1.0826 -1.475 -1.475 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.408 Cactvs xemistry.com 2012.11.26 57.1 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.408 Cactvs xemistry.com 2012.11.26 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.408 Cactvs xemistry.com 2012.11.26 8 Count Rotatable Bond 5 E_NROTBONDS 3.408 Cactvs xemistry.com 2012.11.26 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.408 Cactvs xemistry.com 2012.11.26 00000371E0703C00000002000000000000000000000122400000000000000000000000900000001A00000800000000A080020000000002000000000000000000000000000000000000000110000000000000000000000100000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.2.0 LexiChem openeye.com 2012.11.26 ethylene glycol;titanium IUPAC Name CAS-like Style 1 2.2.0 LexiChem openeye.com 2012.11.26 ethane-1,2-diol;titanium IUPAC Name Preferred 1 2.2.0 LexiChem openeye.com 2012.11.26 ethane-1,2-diol;titanium IUPAC Name Systematic 1 2.2.0 LexiChem openeye.com 2012.11.26 ethane-1,2-diol;titanium IUPAC Name Traditional 1 2.2.0 LexiChem openeye.com 2012.11.26 ethylene glycol;titanium InChI Standard 1 1.0.4 InChI iupac.org 2012.11.26 InChI=1S/4C2H6O2.2Ti/c4*3-1-2-4;;/h4*3-4H,1-2H2;; InChIKey Standard 1 1.0.4 InChI iupac.org 2012.11.26 WDIIRRWTOROZPD-UHFFFAOYSA-N Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 344.04301 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 C8H24O8Ti2 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 344.00536 SMILES Canonical 1 1.9.0 OEChem openeye.com 2012.11.26 C(CO)O.C(CO)O.C(CO)O.C(CO)O.[Ti].[Ti] SMILES Isomeric 1 1.9.0 OEChem openeye.com 2012.11.26 C(CO)O.C(CO)O.C(CO)O.C(CO)O.[Ti].[Ti] Topological Polar Surface Area 7 E_TPSA 3.408 Cactvs xemistry.com 2012.11.26 162 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 344.04301 18 0 0 0 0 0 0 0 6 1