Chemical : (1R,4S)-1,4-Dimethyl-1,4-dihydro-1,4-epoxyphenanthrene
Casrn : 917871-89-7 |
MolName : (1R,4S)-1,4-Dimethyl-1,4-dihydro-1,4-epoxyphenanthrene |
MolecularFormula : C16H14O |
Smiles : C[C@]1(C=C2)O[C@]2(C)c2c1ccc1ccccc12 |
InChI : InChI=1S/C16H14O/c1-15-9-10-16(2,17-15)14-12-6-4-3-5-11(12)7-8-13(14)15/h3-10H,1-2H3/t15-,16+/m1/s1 |
InChIK : XGUQEGQQPYVQIK-CVEARBPZSA-N |
CanonicalSyTyLFy : 58bff1247f97d0e8 |
TotalMolweight : 222.286 |
Molweight : 222.286 |
MonoisotopicMass : 222.104465 |
CLogP : 3.623 |
CLogS : -4.299 |
H Acceptors : 1 |
TotalSurfaceArea : 162.7 |
Relative PSA : 0.061463 |
PolarSurfaceArea : 9.23 |
Druglikeness : -1.3557 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.47059 |
Molecular Complexity : 0.87275 |
Fragments : 1 |
Non HAtoms : 17 |
NonCHAtoms : 1 |
Electronegative Atoms : 1 |
StereoCenters : 2 |
Rings Closures : 4 |
Small Rings : 5 |
Aromatic Rings : 2 |
Aromatic Atoms : 10 |
Sp3Atoms : 5 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |