57481175 1 2 3 4 5 6 7 8 9 10 11 13 8 8 6 6 1 1 1 1 1 1 1 4 2 2 3 3 4 4 4 5 5 4 10 5 11 5 6 7 8 9 1 1 1 1 1 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 1.586 0.5369 3.135 1.403 2.269 1.0044 1.8015 2.6675 1.8705 0 3.672 0 3.475 2.975 2.975 3.475 2.5 2.5 3.9499 3.9499 3.165 3.285 0 Compound Canonicalized 5 2012.05.21 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 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.408 Cactvs xemistry.com 2012.11.26 2 Count Rotatable Bond 5 E_NROTBONDS 3.408 Cactvs xemistry.com 2012.11.26 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.408 Cactvs xemistry.com 2012.11.26 0000037180403000000010000000000000000000000000000000000000000000000000000000001A00000800000000A080020000000002000000000000000000000000000000000000000110000000000000000000000100000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.2.0 LexiChem openeye.com 2012.11.26 aluminum;ethylene glycol IUPAC Name CAS-like Style 1 2.2.0 LexiChem openeye.com 2012.11.26 aluminum;ethane-1,2-diol IUPAC Name Preferred 1 2.2.0 LexiChem openeye.com 2012.11.26 aluminum;ethane-1,2-diol IUPAC Name Systematic 1 2.2.0 LexiChem openeye.com 2012.11.26 aluminum;ethane-1,2-diol IUPAC Name Traditional 1 2.2.0 LexiChem openeye.com 2012.11.26 aluminum;ethylene glycol InChI Standard 1 1.0.4 InChI iupac.org 2012.11.26 InChI=1S/C2H6O2.Al/c3-1-2-4;/h3-4H,1-2H2; InChIKey Standard 1 1.0.4 InChI iupac.org 2012.11.26 ZGCRJUHMYQNRNZ-UHFFFAOYSA-N Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 89.018318 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 C2H6AlO2 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 89.049379 SMILES Canonical 1 1.9.0 OEChem openeye.com 2012.11.26 C(CO)O.[Al] SMILES Isomeric 1 1.9.0 OEChem openeye.com 2012.11.26 C(CO)O.[Al] Topological Polar Surface Area 7 E_TPSA 3.408 Cactvs xemistry.com 2012.11.26 40.5 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 89.018318 5 0 0 0 0 0 0 0 2 1