Chemical : (2,4,6-Trichloropyrimidin-5-yl)acetate
Casrn : 20401-33-6 |
MolName : (2,4,6-Trichloropyrimidin-5-yl)acetate |
MolecularFormula : C6H2N2O2Cl3 |
Smiles : [O-]C(Cc(c(Cl)nc(Cl)n1)c1Cl)=O |
InChI : InChI=1S/C6H3Cl3N2O2/c7-4-2(1-3(12)13)5(8)11-6(9)10-4/h1H2,(H,12,13)/p-1 |
InChIK : JLBBIHWKLIVGRP-UHFFFAOYSA-M |
CanonicalSyTyLFy : 15431392a0c605f8 |
TotalMolweight : 240.453 |
Molweight : 240.453 |
MonoisotopicMass : 238.918184 |
CLogP : -0.2415 |
CLogS : -2.093 |
H Acceptors : 4 |
TotalSurfaceArea : 156.08 |
Relative PSA : 0.31561 |
PolarSurfaceArea : 65.91 |
Druglikeness : -1.0884 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : polyhalo aromatic ring |
Shape Index : 0.61538 |
Molecula Flexibility : 0.49263 |
Molecular Complexity : 0.69828 |
Fragments : 1 |
Non HAtoms : 13 |
NonCHAtoms : 7 |
Electronegative Atoms : 7 |
Rotatable Bond : 2 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 2 |
Symmetricatoms : 3 |
Aromatic Nitrogens : 2 |
AcidicOxygens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |