Chemical : (2,6-Dibromophenyl)methyl acetate
Casrn : 1147858-83-0 |
MolName : (2,6-Dibromophenyl)methyl acetate |
MolecularFormula : C9H8O2Br2 |
Smiles : CC(OCc(c(Br)ccc1)c1Br)=O |
InChI : InChI=1S/C9H8Br2O2/c1-6(12)13-5-7-8(10)3-2-4-9(7)11/h2-4H,5H2,1H3 |
InChIK : OQEMWUROKHRRHO-UHFFFAOYSA-N |
CanonicalSyTyLFy : ca91dcfec5892804 |
TotalMolweight : 307.969 |
Molweight : 307.969 |
MonoisotopicMass : 305.889102 |
CLogP : 2.9973 |
CLogS : -3.578 |
H Acceptors : 2 |
TotalSurfaceArea : 164.29 |
Relative PSA : 0.14024 |
PolarSurfaceArea : 26.3 |
Druglikeness : -3.5209 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.61538 |
Molecula Flexibility : 0.43599 |
Molecular Complexity : 0.67089 |
Fragments : 1 |
Non HAtoms : 13 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
Rotatable Bond : 3 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 3 |
Symmetricatoms : 3 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |