Chemical : (2,6-dichlorophenyl)methyl acetate
Casrn : 71172-54-8 |
MolName : (2,6-dichlorophenyl)methyl acetate |
MolecularFormula : C9H8O2Cl2 |
Smiles : CC(OCc(c(Cl)ccc1)c1Cl)=O |
InChI : InChI=1S/C9H8Cl2O2/c1-6(12)13-5-7-8(10)3-2-4-9(7)11/h2-4H,5H2,1H3 |
InChIK : PTJHDYSHCJTQFZ-UHFFFAOYSA-N |
CanonicalSyTyLFy : b5478f310e2692aa |
TotalMolweight : 219.067 |
Molweight : 219.067 |
MonoisotopicMass : 217.990134 |
CLogP : 2.7589 |
CLogS : -3.382 |
H Acceptors : 2 |
TotalSurfaceArea : 157.87 |
Relative PSA : 0.14594 |
PolarSurfaceArea : 26.3 |
Druglikeness : -1.5832 |
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 |
|---|---|---|---|---|---|---|
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |