Chemical : (2,4-dichlorophenyl)methyl butanoate
Casrn : 85262-95-9 |
MolName : (2,4-dichlorophenyl)methyl butanoate |
MolecularFormula : C11H12O2Cl2 |
Smiles : CCCC(OCc(ccc(Cl)c1)c1Cl)=O |
InChI : InChI=1S/C11H12Cl2O2/c1-2-3-11(14)15-7-8-4-5-9(12)6-10(8)13/h4-6H,2-3,7H2,1H3 |
InChIK : XUFUPHXIEMPAFD-UHFFFAOYSA-N |
CanonicalSyTyLFy : 1be783e74e80dfff |
TotalMolweight : 247.12 |
Molweight : 247.12 |
MonoisotopicMass : 246.021434 |
CLogP : 3.6677 |
CLogS : -3.922 |
H Acceptors : 2 |
TotalSurfaceArea : 185.39 |
Relative PSA : 0.12428 |
PolarSurfaceArea : 26.3 |
Druglikeness : -4.7341 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : low |
Nasty Functions : |
Shape Index : 0.73333 |
Molecula Flexibility : 0.53455 |
Molecular Complexity : 0.60895 |
Fragments : 1 |
Non HAtoms : 15 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
Rotatable Bond : 5 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 5 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |