Chemical : Potassium 5-(3-{4-[(5,6-dihydroxy-3-sulfohexyl)oxy]-2,6-dihydroxyphenyl}-3-oxopropyl)-2-methoxyphenolate
Casrn : 69873-10-5 |
MolName : Potassium 5-(3-{4-[(5,6-dihydroxy-3-sulfohexyl)oxy]-2,6-dihydroxyphenyl}-3-oxopropyl)-2-methoxyphenolate |
MolecularFormula : K.C22H27O11S |
Smiles : COc(ccc(CCC(c(c(O)cc(OCCC(CC(CO)O)S(O)(=O)=O)c1)c1O)=O)c1)c1[O-].[K+] |
InChI : InChI=1S/C22H28O11S.K/c1-32-21-5-3-13(8-18(21)26)2-4-17(25)22-19(27)10-15(11-20(22)28)33-7-6-16(34(29,30)31)9-14(24)12-23;/h3,5,8,10-11,14,16,23-24,26-28H,2,4,6-7,9,12H2,1H3,(H,29,30,31);/q;+1/p-1 |
InChIK : DUCYCLBRDPVUTO-UHFFFAOYSA-M |
CanonicalSyTyLFy : 51ad51c2cc29f279 |
TotalMolweight : 538.609 |
Molweight : 499.511 |
MonoisotopicMass : 499.12741 |
CLogP : -1.4009 |
CLogS : -2.477 |
H Acceptors : 11 |
H Donors : 5 |
TotalSurfaceArea : 358.45 |
Relative PSA : 0.39448 |
PolarSurfaceArea : 202.26 |
Druglikeness : -3.4362 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : high |
Nasty Functions : |
Shape Index : 0.61765 |
Molecula Flexibility : 0.61525 |
Molecular Complexity : 0.78992 |
Fragments : 2 |
Non HAtoms : 34 |
NonCHAtoms : 12 |
Electronegative Atoms : 12 |
StereoCenters : 2 |
Rotatable Bond : 13 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 18 |
Symmetricatoms : 4 |
AcidicOxygens : 1 |
StereoCon : unknown chirality |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
2 Click to Load Molecule - Potassium 5-(3-{4-[(5,6-dihydroxy-3-sulfohexyl)oxy]-2,6-dihydroxyphenyl}-3-oxopropyl)-2-methoxyphenolate
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