Chemical : 2-[(Chloroacetyl)oxy]-N,N,N-trimethylethan-1-aminium iodide
Casrn : 90032-57-8 |
MolName : 2-[(Chloroacetyl)oxy]-N,N,N-trimethylethan-1-aminium iodide |
MolecularFormula : I.C7H15NO2Cl |
Smiles : C[N+](C)(C)CCOC(CCl)=O.[I-] |
InChI : InChI=1S/C7H15ClNO2.HI/c1-9(2,3)4-5-11-7(10)6-8;/h4-6H2,1-3H3;1H/q+1;/p-1 |
InChIK : LRZJETMMSVBKKQ-UHFFFAOYSA-M |
CanonicalSyTyLFy : febe1aa37acf614a |
TotalMolweight : 307.554 |
Molweight : 180.654 |
MonoisotopicMass : 180.079131 |
CLogP : -2.8799 |
CLogS : -0.146 |
H Acceptors : 3 |
TotalSurfaceArea : 140.61 |
Relative PSA : 0.10967 |
PolarSurfaceArea : 26.3 |
Druglikeness : -2.2188 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : high |
Irritant : high |
Nasty Functions : quart. ammonium |
Shape Index : 0.72727 |
Molecula Flexibility : 0.7136 |
Molecular Complexity : 0.41589 |
Fragments : 2 |
Non HAtoms : 11 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
Rotatable Bond : 5 |
Sp3Atoms : 8 |
Symmetricatoms : 2 |
Amines : 1 |
AlkylAmines : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |