Chemical : (2,2-diethoxycyclohexyl) 3,5-dinitrobenzoate
Casrn : 7469-78-5 |
MolName : (2,2-diethoxycyclohexyl) 3,5-dinitrobenzoate |
MolecularFormula : C17H22N2O8 |
Smiles : CCOC(CCCC1)(C1OC(c1cc([N+]([O-])=O)cc([N+]([O-])=O)c1)=O)OCC |
InChI : InChI=1S/C17H22N2O8/c1-3-25-17(26-4-2)8-6-5-7-15(17)27-16(20)12-9-13(18(21)22)11-14(10-12)19(23)24/h9-11,15H,3-8H2,1-2H3/t15-/m0/s1 |
InChIK : PTJQCXBTSJNLRN-HNNXBMFYSA-N |
CanonicalSyTyLFy : c2befbdf0c156f91 |
TotalMolweight : 382.368 |
Molweight : 382.368 |
MonoisotopicMass : 382.137618 |
CLogP : 1.6905 |
CLogS : -4.391 |
H Acceptors : 10 |
TotalSurfaceArea : 284.84 |
Relative PSA : 0.3647 |
PolarSurfaceArea : 136.4 |
Druglikeness : -20.703 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : low |
Nasty Functions : aromatic nitro |
Shape Index : 0.44444 |
Molecula Flexibility : 0.42096 |
Molecular Complexity : 0.8267 |
Fragments : 1 |
Non HAtoms : 27 |
NonCHAtoms : 10 |
Electronegative Atoms : 10 |
StereoCenters : 1 |
Rotatable Bond : 9 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 15 |
Symmetricatoms : 8 |
AcidicOxygens : 2 |
StereoCon : racemate |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |