Chemical : (2,5-Dichloro-4-cyclohexylphenyl)acetic acid
Casrn : 13376-40-4 |
MolName : (2,5-Dichloro-4-cyclohexylphenyl)acetic acid |
MolecularFormula : C14H16O2Cl2 |
Smiles : OC(Cc1cc(Cl)c(C2CCCCC2)cc1Cl)=O |
InChI : InChI=1S/C14H16Cl2O2/c15-12-8-11(9-4-2-1-3-5-9)13(16)6-10(12)7-14(17)18/h6,8-9H,1-5,7H2,(H,17,18) |
InChIK : NTYFWSQPZNEZFR-UHFFFAOYSA-N |
CanonicalSyTyLFy : 5a190e018680cb6b |
TotalMolweight : 287.185 |
Molweight : 287.185 |
MonoisotopicMass : 286.052734 |
CLogP : 4.4916 |
CLogS : -4.833 |
H Acceptors : 2 |
H Donors : 1 |
TotalSurfaceArea : 209.76 |
Relative PSA : 0.12462 |
PolarSurfaceArea : 37.3 |
Druglikeness : -5.7912 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : high |
Irritant : high |
Nasty Functions : |
Shape Index : 0.61111 |
Molecula Flexibility : 0.35555 |
Molecular Complexity : 0.73114 |
Fragments : 1 |
Non HAtoms : 18 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
Rotatable Bond : 3 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 8 |
Symmetricatoms : 2 |
AcidicOxygens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |