Chemical : (2-chlorophenyl) propan-2-yl carbonate
Casrn : 21333-69-7 |
MolName : (2-chlorophenyl) propan-2-yl carbonate |
MolecularFormula : C10H11O3Cl |
Smiles : CC(C)OC(Oc(cccc1)c1Cl)=O |
InChI : InChI=1S/C10H11ClO3/c1-7(2)13-10(12)14-9-6-4-3-5-8(9)11/h3-7H,1-2H3 |
InChIK : MRGBAWVMCGYMLI-UHFFFAOYSA-N |
CanonicalSyTyLFy : b0f97f112582692 |
TotalMolweight : 214.647 |
Molweight : 214.647 |
MonoisotopicMass : 214.039672 |
CLogP : 3.2211 |
CLogS : -3.645 |
H Acceptors : 3 |
TotalSurfaceArea : 163.45 |
Relative PSA : 0.20214 |
PolarSurfaceArea : 35.53 |
Druglikeness : -4.3922 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : low |
Nasty Functions : |
Shape Index : 0.64286 |
Molecula Flexibility : 0.11968 |
Molecular Complexity : 0.58251 |
Fragments : 1 |
Non HAtoms : 14 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
Rotatable Bond : 4 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 5 |
Symmetricatoms : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |