59069648 1 2 3 4 5 6 7 8 9 10 8 8 6 6 1 1 1 1 1 1 5 3 1 1 2 2 3 3 3 4 4 3 9 4 10 4 5 6 7 8 1 1 1 1 1 1 1 1 1 3 1 4 5 6 3 1 1 5 255 1 2 3 4 5 6 7 8 9 10 2.5369 5.135 3.403 4.269 2.8566 3.8015 4.6675 3.8705 2 5.672 0.25 -0.25 -0.25 0.25 -0.9011 -0.7249 0.7249 0.7249 -0.06 0.06 3 3 5 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.402 Cactvs xemistry.com 2012.05.21 8 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.402 Cactvs xemistry.com 2012.05.21 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.402 Cactvs xemistry.com 2012.05.21 2 Count Rotatable Bond 5 E_NROTBONDS 3.402 Cactvs xemistry.com 2012.05.21 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.402 Cactvs xemistry.com 2012.05.21 0000037180403000000000000000000000000000000000000000000000000000000000000000001A00000800000000A080020000000002000000000000000000000000000000000000000110000000000000000000000100000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.1.0 LexiChem openeye.com 2012.05.21 1-tritioethane-1,2-diol IUPAC Name CAS-like Style 1 2.1.0 LexiChem openeye.com 2012.05.21 1-tritioethane-1,2-diol IUPAC Name Preferred 1 2.1.0 LexiChem openeye.com 2012.05.21 1-tritioethane-1,2-diol IUPAC Name Systematic 1 2.1.0 LexiChem openeye.com 2012.05.21 1-tritioethane-1,2-diol IUPAC Name Traditional 1 2.1.0 LexiChem openeye.com 2012.05.21 1-tritioethane-1,2-diol InChI Standard 1 1.0.4 InChI iupac.org 2012.05.21 InChI=1S/C2H6O2/c3-1-2-4/h3-4H,1-2H2/i1T InChIKey Standard 1 1.0.4 InChI iupac.org 2012.05.21 LYCAIKOWRPUZTN-CNRUNOGKSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2012.05.21 -1.4 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 64.045004 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 C2H6O2 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 64.075949 SMILES Canonical 1 1.7.6 OEChem openeye.com 2012.05.21 C(CO)O SMILES Isomeric 1 1.7.6 OEChem openeye.com 2012.05.21 [3H]C(CO)O Topological Polar Surface Area 7 E_TPSA 3.402 Cactvs xemistry.com 2012.05.21 40.5 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 64.045004 4 1 0 1 0 0 0 1 1 1