Chemical : (2,4,6-trichlorophenyl) butanoate
Casrn : 7512-81-4 |
MolName : (2,4,6-trichlorophenyl) butanoate |
MolecularFormula : C10H9O2Cl3 |
Smiles : CCCC(Oc(c(Cl)cc(Cl)c1)c1Cl)=O |
InChI : InChI=1S/C10H9Cl3O2/c1-2-3-9(14)15-10-7(12)4-6(11)5-8(10)13/h4-5H,2-3H2,1H3 |
InChIK : QQSNAFDIYXJZFA-UHFFFAOYSA-N |
CanonicalSyTyLFy : a0b47b395f44ca4a |
TotalMolweight : 267.538 |
Molweight : 267.538 |
MonoisotopicMass : 265.966811 |
CLogP : 4.3731 |
CLogS : -4.664 |
H Acceptors : 2 |
TotalSurfaceArea : 187.05 |
Relative PSA : 0.12318 |
PolarSurfaceArea : 26.3 |
Druglikeness : -4.9107 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : high |
Irritant : high |
Nasty Functions : polyhalo aromatic ring |
Shape Index : 0.66667 |
Molecula Flexibility : 0.47146 |
Molecular Complexity : 0.66621 |
Fragments : 1 |
Non HAtoms : 15 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
Rotatable Bond : 4 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 4 |
Symmetricatoms : 3 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |