Chemical : (2,3-Dimethylphenyl)methyl butanoate
Casrn : 94594-27-1 |
MolName : (2,3-Dimethylphenyl)methyl butanoate |
MolecularFormula : C13H18O2 |
Smiles : CCCC(OCc1c(C)c(C)ccc1)=O |
InChI : InChI=1S/C13H18O2/c1-4-6-13(14)15-9-12-8-5-7-10(2)11(12)3/h5,7-8H,4,6,9H2,1-3H3 |
InChIK : GNVFRFUNHJPTAY-UHFFFAOYSA-N |
CanonicalSyTyLFy : b6aa58540874d668 |
TotalMolweight : 206.284 |
Molweight : 206.284 |
MonoisotopicMass : 206.13068 |
CLogP : 3.1435 |
CLogS : -3.138 |
H Acceptors : 2 |
TotalSurfaceArea : 179.07 |
Relative PSA : 0.12866 |
PolarSurfaceArea : 26.3 |
Druglikeness : -4.8771 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : high |
Nasty Functions : |
Shape Index : 0.66667 |
Molecula Flexibility : 0.53455 |
Molecular Complexity : 0.59634 |
Fragments : 1 |
Non HAtoms : 15 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
Rotatable Bond : 5 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 7 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |