92007 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 8 8 8 8 8 8 8 6 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 2 2 3 3 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 9 11 10 12 8 32 13 33 14 34 15 35 16 36 9 10 17 18 19 20 21 13 22 23 14 24 25 15 26 16 27 28 29 30 31 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 13 4 11 15 26 3 1 14 5 12 16 27 3 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 6.001 9.4651 7.7331 4.269 11.1972 2.5369 12.9292 7.7331 6.8671 8.5991 5.135 10.3312 4.269 11.1972 3.403 12.0632 8.27 7.2656 6.4685 8.9976 8.2006 5.5335 4.7365 10.7297 9.9326 4.8059 10.6603 3.8015 3.0044 12.4617 11.6647 7.1962 3.732 11.7341 2 13.4662 0.405 0.405 -0.595 -0.595 -0.595 0.405 0.405 0.405 0.905 0.905 0.905 0.905 0.405 0.405 0.905 0.905 0.095 1.38 1.38 1.38 1.38 1.38 1.38 1.38 1.38 0.095 0.095 1.38 1.38 1.38 1.38 -0.905 -0.905 -0.905 0.715 0.715 3 3 13 14 4 5 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 139 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0703800000000000000000000000000000000000000000000000000000000000000001A00000800000814A080020000000006000000000000000000000000000000000000000110000000000240000100000300000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[3-(2,3-dihydroxypropoxy)-2-hydroxy-propoxy]propane-1,2-diol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]propane-1,2-diol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]propane-1,2-diol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]propane-1,2-diol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[3-[2,3-bis(oxidanyl)propoxy]-2-oxidanyl-propoxy]propane-1,2-diol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(3-glyceryloxy-2-hydroxy-propoxy)propane-1,2-diol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C9H20O7/c10-1-7(12)3-15-5-9(14)6-16-4-8(13)2-11/h7-14H,1-6H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 AGNTUZCMJBTHOG-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -3.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 240.12090297 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C9H20O7 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 240.25 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(C(COCC(COCC(CO)O)O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(C(COCC(COCC(CO)O)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 120 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 240.12090297 16 2 0 2 0 0 0 0 1 1