Chemical : (2,3-dihydroxypropyl)trimethylammonium chloride
Casrn : 34004-36-9 |
MolName : (2,3-dihydroxypropyl)trimethylammonium chloride |
MolecularFormula : Cl.C6H16NO2 |
Smiles : C[N+](C)(C)CC(CO)O.[Cl-] |
InChI : InChI=1S/C6H16NO2.ClH/c1-7(2,3)4-6(9)5-8;/h6,8-9H,4-5H2,1-3H3;1H/q+1;/p-1/t6-;/m0./s1 |
InChIK : YSRQRFIVCMIJJE-RGMNGODLSA-M |
CanonicalSyTyLFy : 4b25b5f7f4728969 |
TotalMolweight : 169.651 |
Molweight : 134.198 |
MonoisotopicMass : 134.118104 |
CLogP : -4.1612 |
CLogS : 0.794 |
H Acceptors : 3 |
H Donors : 2 |
TotalSurfaceArea : 108.88 |
Relative PSA : 0.17065 |
PolarSurfaceArea : 40.46 |
Druglikeness : -0.86916 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : quart. ammonium |
Shape Index : 0.66667 |
Molecula Flexibility : 0.65952 |
Molecular Complexity : 0.48648 |
Fragments : 2 |
Non HAtoms : 9 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
StereoCenters : 1 |
Rotatable Bond : 3 |
Sp3Atoms : 9 |
Symmetricatoms : 2 |
Amines : 1 |
AlkylAmines : 1 |
StereoCon : racemate |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |