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 |
|---|---|---|---|---|---|---|
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |