67900576 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 37 38 39 40 41 42 43 44 45 46 47 16 16 16 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 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 1 2 2 2 2 3 3 3 3 4 4 5 5 6 6 7 8 9 10 11 12 19 19 19 20 20 20 21 21 22 22 23 23 24 24 25 26 26 28 28 28 7 8 13 14 9 10 15 16 11 12 17 18 20 36 25 40 27 41 42 43 44 45 46 47 22 28 34 21 22 29 23 24 30 31 25 32 26 33 27 27 35 37 38 39 1 1 2 2 1 1 2 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 20 4 21 22 29 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 37 38 39 40 41 42 43 44 45 46 47 7.9409 7.9409 7.9409 1.403 0.5369 2.269 8.807 7.0749 8.807 7.0749 8.807 7.0749 7.4409 8.4409 7.4409 8.4409 7.4409 8.4409 3.135 2.269 2.269 3.135 1.403 3.135 1.403 3.135 2.269 4.001 1.732 3.3471 3.7456 0.866 3.672 2.5981 3.672 1.403 4.311 4.538 3.691 0 2.8059 9.3439 6.538 9.3439 6.538 9.3439 6.538 8.3301 4.5981 0.866 5.9846 2.4846 1.4846 8.8301 7.8301 5.0981 4.0981 1.366 0.366 9.1962 7.4641 5.4641 3.732 1.732 0 6.9846 5.4846 4.4846 5.9846 3.9846 3.9846 2.9846 2.9846 2.4846 7.4846 5.1746 5.402 6.0923 4.2946 4.2946 7.2946 2.6746 6.6046 6.9477 7.7946 8.0215 2.7946 1.1746 8.5201 8.1401 4.7881 4.4081 1.056 0.676 3 8 8 8 8 8 8 20 21 21 23 24 25 26 4 23 24 25 26 27 27 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 235 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 16 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 10 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0723C00600000000000000000000000000000000000300000000000000000010000001E00100800000C14E19806320682C002808002204200300200002020000888800E88880B362282911384700124D011199807D0F0B60E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;sulfuric acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;sulfuric acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;sulfuric acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;sulfuric acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[2-(methylamino)-1-oxidanyl-ethyl]benzene-1,2-diol;sulfuric acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[1-hydroxy-2-(methylamino)ethyl]pyrocatechol;sulfuric acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C9H13NO3.3H2O4S/c1-10-5-9(13)6-2-3-7(11)8(12)4-6;3*1-5(2,3)4/h2-4,9-13H,5H2,1H3;3*(H2,1,2,3,4) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 FXRKRNWMHRTQTD-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 476.99168242 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C9H19NO15S3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 477.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CNCC(C1=CC(=C(C=C1)O)O)O.OS(=O)(=O)O.OS(=O)(=O)O.OS(=O)(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CNCC(C1=CC(=C(C=C1)O)O)O.OS(=O)(=O)O.OS(=O)(=O)O.OS(=O)(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 322 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 476.99168242 28 1 0 1 0 0 0 0 4 -1