Chemical : (1,3,3-Trichloro-3-nitropropyl)benzene
Casrn : 32503-52-9 |
MolName : (1,3,3-Trichloro-3-nitropropyl)benzene |
MolecularFormula : C9H8NO2Cl3 |
Smiles : [O-][N+](C(CC(c1ccccc1)Cl)(Cl)Cl)=O |
InChI : InChI=1S/C9H8Cl3NO2/c10-8(6-9(11,12)13(14)15)7-4-2-1-3-5-7/h1-5,8H,6H2/t8-/m0/s1 |
InChIK : IVZWAADLNDOJOF-QMMMGPOBSA-N |
CanonicalSyTyLFy : 97aad36e02062a5f |
TotalMolweight : 268.527 |
Molweight : 268.527 |
MonoisotopicMass : 266.96206 |
CLogP : 3.0305 |
CLogS : -3.768 |
H Acceptors : 3 |
TotalSurfaceArea : 179.86 |
Relative PSA : 0.16913 |
PolarSurfaceArea : 45.82 |
Druglikeness : -6.4878 |
Mutagenic : high |
Tumorigenic : low |
Reproductive Effective : high |
Irritant : high |
Nasty Functions : allyl/benzyl chloride |
Shape Index : 0.6 |
Molecula Flexibility : 0.6971 |
Molecular Complexity : 0.59188 |
Fragments : 1 |
Non HAtoms : 15 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
StereoCenters : 1 |
Rotatable Bond : 4 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 4 |
Symmetricatoms : 3 |
AcidicOxygens : 1 |
StereoCon : racemate |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |