Chemical : (2,3,5,6-tetrachloro-4-nitrophenyl) acetate
Casrn : 6939-70-4 |
MolName : (2,3,5,6-tetrachloro-4-nitrophenyl) acetate |
MolecularFormula : C8H3NO4Cl4 |
Smiles : CC(Oc(c(Cl)c(c([N+]([O-])=O)c1Cl)Cl)c1Cl)=O |
InChI : InChI=1S/C8H3Cl4NO4/c1-2(14)17-8-5(11)3(9)7(13(15)16)4(10)6(8)12/h1H3 |
InChIK : RIALXPIBDSOWAX-UHFFFAOYSA-N |
CanonicalSyTyLFy : a80e7dfad2f7ed64 |
TotalMolweight : 318.927 |
Molweight : 318.927 |
MonoisotopicMass : 316.881617 |
CLogP : 3.1487 |
CLogS : -5.32 |
H Acceptors : 5 |
TotalSurfaceArea : 198.62 |
Relative PSA : 0.26916 |
PolarSurfaceArea : 72.12 |
Druglikeness : -6.9531 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : high |
Irritant : high |
Nasty Functions : aromatic nitro; polyhalo aromati |
Shape Index : 0.52941 |
Molecula Flexibility : 0.41941 |
Molecular Complexity : 0.82089 |
Fragments : 1 |
Non HAtoms : 17 |
NonCHAtoms : 9 |
Electronegative Atoms : 9 |
Rotatable Bond : 3 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 3 |
Symmetricatoms : 4 |
AcidicOxygens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |