Chemical : (2,2,2-Trinitroethoxy)acetic acid
Casrn : 138648-90-5 |
MolName : (2,2,2-Trinitroethoxy)acetic acid |
MolecularFormula : C4H5N3O9 |
Smiles : [O-][N+](C(COCC(O)=O)([N+]([O-])=O)[N+]([O-])=O)=O |
InChI : InChI=1S/C4H5N3O9/c8-3(9)1-16-2-4(5(10)11,6(12)13)7(14)15/h1-2H2,(H,8,9) |
InChIK : NBHZSAMMNNJMJK-UHFFFAOYSA-N |
CanonicalSyTyLFy : a094221eb8c40d7d |
TotalMolweight : 239.096 |
Molweight : 239.096 |
MonoisotopicMass : 239.002582 |
CLogP : -3.8259 |
CLogS : -0.655 |
H Acceptors : 12 |
H Donors : 1 |
TotalSurfaceArea : 156.54 |
Relative PSA : 0.81385 |
PolarSurfaceArea : 183.99 |
Druglikeness : -7.7979 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.5 |
Molecula Flexibility : 0.80354 |
Molecular Complexity : 0.62054 |
Fragments : 1 |
Non HAtoms : 16 |
NonCHAtoms : 12 |
Electronegative Atoms : 12 |
Rotatable Bond : 7 |
Sp3Atoms : 8 |
Symmetricatoms : 6 |
AcidicOxygens : 4 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |