91528 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 11 11 5 19 7 20 10 21 12 22 6 7 13 8 9 14 15 10 16 11 17 12 12 18 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 5 1 6 7 13 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 3.403 5.135 2.5369 4.269 4.269 4.269 5.135 3.403 5.135 3.403 5.135 4.269 4.269 5.3471 5.7456 2.866 5.672 5.672 3.403 5.672 2 4.8059 1.75 2.75 -1.75 -2.75 1.25 0.25 1.75 -0.25 -0.25 -1.25 -1.25 -1.75 1.87 1.1674 1.8577 0.06 0.06 -1.56 2.37 3.06 -1.44 -3.06 3 8 8 8 8 8 8 5 6 6 8 9 10 11 1 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 2021.10.14 139 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0703800000000000000000000000000000000000000300000000000000000010000001A00000800000C14A0980230068000020080022042000002000020200008880006888809362282111280700124C011099807C0E0B40E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(1,2-dihydroxyethyl)benzene-1,2-diol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(1,2-dihydroxyethyl)benzene-1,2-diol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(1,2-dihydroxyethyl)benzene-1,2-diol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(1,2-dihydroxyethyl)benzene-1,2-diol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[1,2-bis(oxidanyl)ethyl]benzene-1,2-diol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(1,2-dihydroxyethyl)pyrocatechol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C8H10O4/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8-12H,4H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 MTVWFVDWRVYDOR-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 170.05790880 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C8H10O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 170.16 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=C(C=C1C(CO)O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=C(C=C1C(CO)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 80.9 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 170.05790880 12 1 0 1 0 0 0 0 1 -1