23616499 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 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 16 8 8 8 8 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 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 1 1 1 1 1 1 1 1 1 1 1 8 -1 9 -1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 18 19 19 19 20 20 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 27 27 28 28 29 29 30 31 32 32 33 33 8 9 10 11 16 62 17 63 30 66 31 67 34 68 35 69 14 18 44 15 19 45 16 36 37 17 38 39 20 40 21 41 22 23 42 24 25 43 26 28 27 29 46 47 48 49 50 51 52 53 54 55 56 57 30 58 31 59 32 60 33 61 34 35 34 64 35 65 1 1 2 2 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 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 2 1 1 1 1 16 2 14 20 40 3 1 17 3 15 21 41 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 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 10.106 1.403 8.807 0.5369 7.9409 2.269 9.673 9.24 9.606 10.972 10.606 3.135 10.539 3.135 10.539 2.269 9.673 4.001 11.405 2.269 9.673 4.001 4.8671 11.405 12.2711 1.403 8.807 3.135 10.539 1.403 8.807 3.135 10.539 2.269 9.673 3.3471 3.7456 10.7511 11.1496 1.732 9.136 4.001 11.405 2.5981 10.0021 4.621 4.001 3.381 4.5571 5.404 5.1771 12.025 11.405 10.785 11.9611 12.808 12.5811 0.866 8.27 3.672 11.0759 1.403 8.807 3.672 11.0759 0 7.404 2.8059 10.2099 0.866 6.676 8.542 3.176 5.042 2.176 4.042 0.366 1.732 1.366 0 7.676 9.542 6.676 8.542 6.176 8.042 8.176 10.0421 5.176 7.042 9.176 7.676 11.0421 9.542 4.676 6.542 4.676 6.542 3.676 5.542 3.676 5.542 3.176 5.042 6.0934 6.7837 7.9594 8.6497 5.866 7.732 7.556 9.422 7.986 9.852 9.176 9.796 9.176 7.1391 7.366 8.213 11.0421 11.6621 11.0421 9.0051 9.232 10.079 4.986 6.852 4.986 6.852 7.296 9.162 3.366 5.232 3.486 5.352 1.866 3.732 3 3 8 8 8 8 8 8 8 8 8 8 8 8 16 17 20 20 21 21 26 27 28 29 30 31 32 33 2 3 26 28 27 29 30 31 32 33 34 35 34 35 -2 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 249 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 12 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 8 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07B3C00400000000000000000000000000000000000306000000000000000014000001E00100800000C3CE19806320682C002008002204200300200002020000888800E88880B362282911384700124D011999807D0F0B60E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[1-hydroxy-2-(isopropylamino)ethyl]benzene-1,2-diol;sulfate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol;sulfate IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol;sulfate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol;sulfate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[1-oxidanyl-2-(propan-2-ylamino)ethyl]benzene-1,2-diol;sulfate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[1-hydroxy-2-(isopropylamino)ethyl]pyrocatechol;sulfate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/2C11H17NO3.H2O4S/c2*1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8;1-5(2,3)4/h2*3-5,7,11-15H,6H2,1-2H3;(H2,1,2,3,4)/p-2 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 ZOLBALGTFCCTJF-UHFFFAOYSA-L Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 518.19341646 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C22H34N2O10S-2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 518.6 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)NCC(C1=CC(=C(C=C1)O)O)O.CC(C)NCC(C1=CC(=C(C=C1)O)O)O.[O-]S(=O)(=O)[O-] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)NCC(C1=CC(=C(C=C1)O)O)O.CC(C)NCC(C1=CC(=C(C=C1)O)O)O.[O-]S(=O)(=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 234 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 518.19341646 35 2 0 2 0 0 0 0 3 -1