Chemical : (15Z)-Phytofluene
Casrn : 27664-65-9 |
MolName : (15Z)-Phytofluene |
MolecularFormula : C40H62 |
Smiles : CC(C)=CCC/C(/C)=C/CC/C(/C)=C/CC/C(/C)=C/C=C\C=C(/C)\C=C\C=C(/C)\CC/C=C(\C)/CCC=C(C)C |
InChI : InChI=1S/C40H62/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15,19-22,25,27-30H,13-14,16-18,23-24,26,31-32H2,1-10H3 |
InChIK : OVSVTCFNLSGAMM-UHFFFAOYSA-N |
CanonicalSyTyLFy : e5e72796f44ac337 |
TotalMolweight : 542.932 |
Molweight : 542.932 |
MonoisotopicMass : 542.48515 |
CLogP : 16.938 |
CLogS : -7.796 |
TotalSurfaceArea : 524.38 |
Druglikeness : -2.0348 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.8 |
Molecula Flexibility : 0.57577 |
Molecular Complexity : 0.626 |
Fragments : 1 |
Non HAtoms : 40 |
Rotatable Bond : 19 |
Sp3Atoms : 20 |
Symmetricatoms : 2 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |