69102 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 9 10 11 7 13 8 14 9 15 10 16 11 17 12 18 8 9 10 11 12 12 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 4.269 2.5369 6.001 2.5369 6.001 4.269 4.269 3.403 5.135 3.403 5.135 4.269 3.732 2.5369 6.538 2 6.001 3.732 2 1 1 -1 -1 -2 1 0.5 0.5 -0.5 -0.5 -1 2.31 1.62 0.69 -0.69 -1.62 -2.31 8 8 8 8 8 8 7 7 8 9 10 11 8 9 10 11 12 12 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 104 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 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0000037180603800000000000000000000000000000000000000300000000000000000010000000A0000080000080400900000068000020080000040000002000020200000880004888809272282101280700125C015099807C060040001000008000040000200001000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 benzene-1,2,3,4,5,6-hexol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 benzene-1,2,3,4,5,6-hexol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 benzene-1,2,3,4,5,6-hexol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 benzene-1,2,3,4,5,6-hexol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 benzene-1,2,3,4,5,6-hexol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 benzene-1,2,3,4,5,6-hexol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C6H6O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h7-12H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 VWPUAXALDFFXJW-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -0.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 174.01643791 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C6H6O6 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 174.11 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1(=C(C(=C(C(=C1O)O)O)O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1(=C(C(=C(C(=C1O)O)O)O)O)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 2021.10.14 174.01643791 12 0 0 0 0 0 0 0 1 -1