Chemical : (2-chloro-6-phenylphenyl) acetate
Casrn : 7460-70-0 |
MolName : (2-chloro-6-phenylphenyl) acetate |
MolecularFormula : C14H11O2Cl |
Smiles : CC(Oc(c(-c1ccccc1)ccc1)c1Cl)=O |
InChI : InChI=1S/C14H11ClO2/c1-10(16)17-14-12(8-5-9-13(14)15)11-6-3-2-4-7-11/h2-9H,1H3 |
InChIK : JTQYAXKDMGQEQE-UHFFFAOYSA-N |
CanonicalSyTyLFy : 7b74fd15445ffa2d |
TotalMolweight : 246.692 |
Molweight : 246.692 |
MonoisotopicMass : 246.044757 |
CLogP : 3.9115 |
CLogS : -4.738 |
H Acceptors : 2 |
TotalSurfaceArea : 188.45 |
Relative PSA : 0.12226 |
PolarSurfaceArea : 26.3 |
Druglikeness : -1.8121 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : low |
Nasty Functions : |
Shape Index : 0.52941 |
Molecula Flexibility : 0.39822 |
Molecular Complexity : 0.7268 |
Fragments : 1 |
Non HAtoms : 17 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
Rotatable Bond : 3 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 2 |
Symmetricatoms : 2 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |