Chemical : (2,4-Dibromophenoxy)acetic acid
Casrn : 10129-78-9 |
MolName : (2,4-Dibromophenoxy)acetic acid |
MolecularFormula : C8H6O3Br2 |
Smiles : OC(COc(ccc(Br)c1)c1Br)=O |
InChI : InChI=1S/C8H6Br2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12) |
InChIK : LIIAWXHMVYLFGT-UHFFFAOYSA-N |
CanonicalSyTyLFy : 5d1e54c4c4ffec24 |
TotalMolweight : 309.941 |
Molweight : 309.941 |
MonoisotopicMass : 307.868367 |
CLogP : 2.17 |
CLogS : -3.077 |
H Acceptors : 3 |
H Donors : 1 |
TotalSurfaceArea : 158.38 |
Relative PSA : 0.22819 |
PolarSurfaceArea : 46.53 |
Druglikeness : -2.9525 |
Mutagenic : high |
Tumorigenic : none |
Reproductive Effective : high |
Irritant : none |
Nasty Functions : |
Shape Index : 0.69231 |
Molecula Flexibility : 0.25995 |
Molecular Complexity : 0.65854 |
Fragments : 1 |
Non HAtoms : 13 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
Rotatable Bond : 3 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 3 |
AcidicOxygens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |