49868474 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 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 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 14 41 15 40 16 39 17 38 10 37 11 36 12 35 13 34 14 18 19 15 20 21 16 22 23 17 24 25 26 27 28 29 30 31 32 33 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 1.586 3.135 8.807 8.807 8.807 0.5369 6.2089 6.2089 6.2089 1.403 7.0749 7.0749 7.0749 2.269 7.9409 7.9409 7.9409 1.0044 1.8015 6.6764 7.4734 6.6764 7.4734 6.6764 7.4734 2.6675 1.8705 8.3395 7.5424 8.3395 7.5424 8.3395 7.5424 5.672 5.672 5.672 0 9.3439 9.3439 9.3439 3.672 2.1999 5.1748 0.4749 3.9248 7.3747 5.6748 0.9749 4.4248 7.8747 5.1748 0.4749 3.9248 7.3747 5.6748 0.9749 4.4248 7.8747 4.6999 4.6999 0 0 3.4499 3.4499 6.8998 6.8998 6.1498 6.1498 1.4499 1.4499 4.8998 4.8998 8.3497 8.3497 7.5647 4.1148 0.6649 5.3648 7.6847 4.2348 0.7849 5.4848 0 Compound Canonicalized 5 2010.09.21 1 Compound Complexity 7 E_COMPLEXITY 3.408 Cactvs xemistry.com 2012.11.26 6 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.408 Cactvs xemistry.com 2012.11.26 00000371E0703C00000002000000000000000000000000000000000000000000000000000000001A00000800000000A080020000000002000000000000000000000000000000000000000110000000000000000000000100000000000000000000000000000000000000000000000000000000 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.Ti/c4*3-1-2-4;/h4*3-4H,1-2H2; InChIKey Standard 1 1.0.4 InChI iupac.org 2012.11.26 SBTBTLOSISDMOC-UHFFFAOYSA-N Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 296.095064 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 C8H24O8Ti Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 296.13836 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] 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] 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 2012.11.26 296.095064 17 0 0 0 0 0 0 0 5 1