Chemical : (2-Methylphenyl)methaneperoxol
Casrn : 55765-61-2 |
MolName : (2-Methylphenyl)methaneperoxol |
MolecularFormula : C8H10O2 |
Smiles : Cc1c(COO)cccc1 |
InChI : InChI=1S/C8H10O2/c1-7-4-2-3-5-8(7)6-10-9/h2-5,9H,6H2,1H3 |
InChIK : JTJQZHCBMBJJMV-UHFFFAOYSA-N |
CanonicalSyTyLFy : 21c216f608783182 |
TotalMolweight : 138.165 |
Molweight : 138.165 |
MonoisotopicMass : 138.06808 |
CLogP : 1.6083 |
CLogS : -2.169 |
H Acceptors : 2 |
H Donors : 1 |
TotalSurfaceArea : 115.63 |
Relative PSA : 0.19978 |
PolarSurfaceArea : 29.46 |
Druglikeness : -2.4067 |
Mutagenic : low |
Tumorigenic : high |
Reproductive Effective : high |
Irritant : low |
Nasty Functions : peroxo |
Shape Index : 0.7 |
Molecula Flexibility : 0.47596 |
Molecular Complexity : 0.61821 |
Fragments : 1 |
Non HAtoms : 10 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
Rotatable Bond : 2 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 4 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |