Chemical : (2,4,5-Trimethylphenyl)methyl nitrite
Casrn : 119296-66-1 |
MolName : (2,4,5-Trimethylphenyl)methyl nitrite |
MolecularFormula : C10H13NO2 |
Smiles : Cc1cc(C)c(CON=O)cc1C |
InChI : InChI=1S/C10H13NO2/c1-7-4-9(3)10(5-8(7)2)6-13-11-12/h4-5H,6H2,1-3H3 |
InChIK : REIOFYGKJIAAEO-UHFFFAOYSA-N |
CanonicalSyTyLFy : 68218a607167503 |
TotalMolweight : 179.218 |
Molweight : 179.218 |
MonoisotopicMass : 179.094629 |
CLogP : 2.9917 |
CLogS : -2.712 |
H Acceptors : 3 |
TotalSurfaceArea : 151.6 |
Relative PSA : 0.2279 |
PolarSurfaceArea : 38.66 |
Druglikeness : -2.8242 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : nitroso |
Shape Index : 0.69231 |
Molecula Flexibility : 0.46345 |
Molecular Complexity : 0.69052 |
Fragments : 1 |
Non HAtoms : 13 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
Rotatable Bond : 3 |
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 |
|---|---|---|---|---|---|---|
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |