Chemical : (2,6-dinitrophenyl) acetate
Casrn : 1523-09-7 |
MolName : (2,6-dinitrophenyl) acetate |
MolecularFormula : C8H6N2O6 |
Smiles : CC(Oc(c([N+]([O-])=O)ccc1)c1[N+]([O-])=O)=O |
InChI : InChI=1S/C8H6N2O6/c1-5(11)16-8-6(9(12)13)3-2-4-7(8)10(14)15/h2-4H,1H3 |
InChIK : FNOLBMVTCDXXSP-UHFFFAOYSA-N |
CanonicalSyTyLFy : 7229b7a5e3f746a1 |
TotalMolweight : 226.144 |
Molweight : 226.144 |
MonoisotopicMass : 226.022588 |
CLogP : -0.1969 |
CLogS : -2.836 |
H Acceptors : 8 |
TotalSurfaceArea : 160.61 |
Relative PSA : 0.52226 |
PolarSurfaceArea : 117.94 |
Druglikeness : -7.1238 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : low |
Nasty Functions : aromatic nitro |
Shape Index : 0.4375 |
Molecula Flexibility : 0.52922 |
Molecular Complexity : 0.76043 |
Fragments : 1 |
Non HAtoms : 16 |
NonCHAtoms : 8 |
Electronegative Atoms : 8 |
Rotatable Bond : 4 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 4 |
Symmetricatoms : 5 |
AcidicOxygens : 2 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |