Chemical : (1,1,1-TRICHLORO-3-NITRO-PROPAN-2-YL) ACETATE
Casrn : 761-07-9 |
MolName : (1,1,1-TRICHLORO-3-NITRO-PROPAN-2-YL) ACETATE |
MolecularFormula : C5H6NO4Cl3 |
Smiles : CC(OC(C[N+]([O-])=O)C(Cl)(Cl)Cl)=O |
InChI : InChI=1S/C5H6Cl3NO4/c1-3(10)13-4(2-9(11)12)5(6,7)8/h4H,2H2,1H3/t4-/m0/s1 |
InChIK : IZCQFYTXKWWSMP-BYPYZUCNSA-N |
CanonicalSyTyLFy : e3d8827bac0a48f4 |
TotalMolweight : 250.465 |
Molweight : 250.465 |
MonoisotopicMass : 248.93624 |
CLogP : 0.8071 |
CLogS : -2.386 |
H Acceptors : 5 |
TotalSurfaceArea : 160.11 |
Relative PSA : 0.3339 |
PolarSurfaceArea : 72.12 |
Druglikeness : -5.7695 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : high |
Irritant : high |
Nasty Functions : |
Shape Index : 0.53846 |
Molecula Flexibility : 0.71191 |
Molecular Complexity : 0.6452 |
Fragments : 1 |
Non HAtoms : 13 |
NonCHAtoms : 8 |
Electronegative Atoms : 8 |
StereoCenters : 1 |
Rotatable Bond : 5 |
Sp3Atoms : 6 |
Symmetricatoms : 2 |
AcidicOxygens : 1 |
StereoCon : racemate |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |