Chemical : (2-bromo-4-phenylphenyl) butanoate
Casrn : 7476-88-2 |
MolName : (2-bromo-4-phenylphenyl) butanoate |
MolecularFormula : C16H15O2Br |
Smiles : CCCC(Oc(ccc(-c1ccccc1)c1)c1Br)=O |
InChI : InChI=1S/C16H15BrO2/c1-2-6-16(18)19-15-10-9-13(11-14(15)17)12-7-4-3-5-8-12/h3-5,7-11H,2,6H2,1H3 |
InChIK : GTJGDZKEPNTJJZ-UHFFFAOYSA-N |
CanonicalSyTyLFy : a69d090369eb4d64 |
TotalMolweight : 319.197 |
Molweight : 319.197 |
MonoisotopicMass : 318.025541 |
CLogP : 4.9395 |
CLogS : -5.376 |
H Acceptors : 2 |
TotalSurfaceArea : 219.18 |
Relative PSA : 0.10512 |
PolarSurfaceArea : 26.3 |
Druglikeness : -6.8513 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.68421 |
Molecula Flexibility : 0.34259 |
Molecular Complexity : 0.70798 |
Fragments : 1 |
Non HAtoms : 19 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
Rotatable Bond : 5 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 4 |
Symmetricatoms : 2 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |