10787 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 6 6 7 8 8 9 4 13 5 14 6 15 5 7 8 7 9 10 9 11 12 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 4.269 2.5369 6.001 4.269 3.403 5.135 5.135 3.403 4.269 5.672 2.866 4.269 4.8059 2 6.001 1.655 0.655 -1.345 0.655 0.155 -0.845 0.155 -0.845 -1.345 0.465 -1.155 -1.965 1.965 0.345 -1.965 8 8 8 8 8 8 4 4 5 6 6 8 5 7 8 7 9 9 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 94.3 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 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 0000037180603000000000000000000000000000000000000000300000000000000000010000001A0000080000080480900030068000020080002042000002000020200008880006888809272282111280700125C015099807C060040001000008000040000200001000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 benzene-1,2,4-triol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 benzene-1,2,4-triol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 benzene-1,2,4-triol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 benzene-1,2,4-triol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 benzene-1,2,4-triol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 benzene-1,2,4-triol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 GGNQRNBDZQJCCN-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 126.031694049 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C6H6O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 126.11 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=C(C=C1O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=C(C=C1O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 60.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 126.031694049 9 0 0 0 0 0 0 0 1 -1