18680367 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 8 8 8 8 8 8 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 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 7 25 8 26 9 27 10 28 11 29 12 30 8 13 14 15 16 10 17 18 19 20 12 21 22 23 24 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 3.135 0.5369 3.135 0.5369 3.135 0.5369 2.269 1.403 2.269 1.403 2.269 1.403 2.6675 1.8705 1.0044 1.8015 2.6675 1.8705 1.0044 1.8015 2.6675 1.8705 1.0044 1.8015 3.672 0 3.672 0 3.672 0 0.4749 0.9749 7.3747 7.8747 3.9248 4.4248 0.9749 0.4749 7.8747 7.3747 4.4248 3.9248 1.4499 1.4499 0 0 8.3497 8.3497 6.8998 6.8998 4.8998 4.8998 3.4499 3.4499 0.7849 0.6649 7.6847 7.5647 4.2348 4.1148 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0603800000000000000000000000000000000000000000000000000000000000000001A00000800000000A080020000000002000000000000000000000000000000000000000110000000000000000000000100000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethylene glycol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethane-1,2-diol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethane-1,2-diol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethane-1,2-diol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethane-1,2-diol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethylene glycol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/3C2H6O2/c3*3-1-2-4/h3*3-4H,1-2H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 PVRLKAQIMRVDPU-UHFFFAOYSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 186.11033829 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C6H18O6 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 186.20 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(CO)O.C(CO)O.C(CO)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(CO)O.C(CO)O.C(CO)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 121 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 186.11033829 12 0 0 0 0 0 0 0 3 -1