Chemical : (1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) benzo[b]pyrene-6-carboxylate
Casrn : 65694-04-4 |
MolName : (1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) benzo[b]pyrene-6-carboxylate |
MolecularFormula : C30H29NO3 |
Smiles : CC(C)(CC(CC1(C)C)OC(c2c(cccc3)c3c(ccc3ccc4)c5c3c4ccc25)=O)N1O |
InChI : InChI=1S/C30H29NO3/c1-29(2)16-20(17-30(3,4)31(29)33)34-28(32)27-22-11-6-5-10-21(22)23-14-12-18-8-7-9-19-13-15-24(27)26(23)25(18)19/h5-15,20,33H,16-17H2,1-4H3 |
InChIK : FLQLHBSGRYKHTQ-UHFFFAOYSA-N |
CanonicalSyTyLFy : bba60d534170863e |
TotalMolweight : 451.564 |
Molweight : 451.564 |
MonoisotopicMass : 451.214744 |
CLogP : 6.6303 |
CLogS : -9.12 |
H Acceptors : 4 |
H Donors : 1 |
TotalSurfaceArea : 328.02 |
Relative PSA : 0.121 |
PolarSurfaceArea : 49.77 |
Druglikeness : -1.5494 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : none |
Irritant : high |
Nasty Functions : |
Shape Index : 0.41176 |
Molecula Flexibility : 0.24898 |
Molecular Complexity : 0.88579 |
Fragments : 1 |
Non HAtoms : 34 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
Rotatable Bond : 3 |
Rings Closures : 6 |
Small Rings : 6 |
Aromatic Rings : 5 |
Aromatic Atoms : 20 |
Sp3Atoms : 12 |
Symmetricatoms : 5 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
2 Click to Load Molecule - (1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) benzo[b]pyrene-6-carboxylate
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