Chemical : (2,3,5-Trihydroxyphenyl)methanesulfonic acid--2,2',2''-nitrilotri(ethan-1-ol) (1/1)
Casrn : 53147-96-9 |
MolName : (2,3,5-Trihydroxyphenyl)methanesulfonic acid--2,2',2''-nitrilotri(ethan-1-ol) (1/1) |
MolecularFormula : C7H8O6S.C6H15NO3 |
Smiles : OCCN(CCO)CCO.Oc(cc1O)cc(CS(O)(=O)=O)c1O |
InChI : InChI=1S/C7H8O6S.C6H15NO3/c8-5-1-4(3-14(11,12)13)7(10)6(9)2-5;8-4-1-7(2-5-9)3-6-10/h1-2,8-10H,3H2,(H,11,12,13);8-10H,1-6H2 |
InChIK : NSRTXGZMYDLYTI-UHFFFAOYSA-N |
CanonicalSyTyLFy : 73136d4f802d2bd0 |
TotalMolweight : 369.39 |
Molweight : 220.201 |
MonoisotopicMass : 220.00416 |
CLogP : -1.373 |
CLogS : -0.669 |
H Acceptors : 6 |
H Donors : 4 |
TotalSurfaceArea : 141 |
Relative PSA : 0.57433 |
PolarSurfaceArea : 123.44 |
Druglikeness : -6.98 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.5 |
Molecula Flexibility : 0.48801 |
Molecular Complexity : 0.6593 |
Fragments : 2 |
Non HAtoms : 14 |
NonCHAtoms : 7 |
Electronegative Atoms : 7 |
Rotatable Bond : 2 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 6 |
Symmetricatoms : 1 |
AcidicOxygens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
2 Click to Load Molecule - (2,3,5-Trihydroxyphenyl)methanesulfonic acid--2,2',2''-nitrilotri(ethan-1-ol) (1/1)
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