Chemical : Diethyl (3,5,5,5-tetrachloro-2-methylpentan-2-yl)propanedioate
Casrn : 62394-49-4 | ||||||
MolName : Diethyl (3,5,5,5-tetrachloro-2-methylpentan-2-yl)propanedioate | ||||||
MolecularFormula : C13H20O4Cl4 | ||||||
Smiles : CCOC(C(C(C)(C)C(CC(Cl)(Cl)Cl)Cl)C(OCC)=O)=O | ||||||
InChI : InChI=1S/C13H20Cl4O4/c1-5-20-10(18)9(11(19)21-6-2)12(3,4)8(14)7-13(15,16)17/h8-9H,5-7H2,1-4H3/t8-/m0/s1 | ||||||
InChIK : DFPGBJXAMZMWDQ-QMMMGPOBSA-N | ||||||
CanonicalSyTyLFy : 12945bbb2508693c | ||||||
TotalMolweight : 382.11 | ||||||
Molweight : 382.11 | ||||||
MonoisotopicMass : 380.011568 | ||||||
CLogP : 4.5388 | ||||||
CLogS : -3.895 | ||||||
H Acceptors : 4 | ||||||
TotalSurfaceArea : 266.82 | ||||||
Relative PSA : 0.1727 | ||||||
PolarSurfaceArea : 52.6 | ||||||
Druglikeness : -19.734 | ||||||
Mutagenic : high | ||||||
Tumorigenic : low | ||||||
Reproductive Effective : high | ||||||
Irritant : high | ||||||
Nasty Functions : | ||||||
Shape Index : 0.47619 | ||||||
Molecula Flexibility : 0.80485 | ||||||
Molecular Complexity : 0.68861 | ||||||
Fragments : 1 | ||||||
Non HAtoms : 21 | ||||||
NonCHAtoms : 8 | ||||||
Electronegative Atoms : 8 | ||||||
StereoCenters : 1 | ||||||
Rotatable Bond : 10 | ||||||
Sp3Atoms : 13 | ||||||
Symmetricatoms : 8 | ||||||
StereoCon : racemate | ||||||
Casrn : 62394-49-4 | ||||||
MolName : Diethyl (3,5,5,5-tetrachloro-2-methylpentan-2-yl)propanedioate | ||||||
MolecularFormula : C13H20O4Cl4 | ||||||
Smiles : CCOC(C(C(C)(C)C(CC(Cl)(Cl)Cl)Cl)C(OCC)=O)=O | ||||||
InChI : InChI=1S/C13H20Cl4O4/c1-5-20-10(18)9(11(19)21-6-2)12(3,4)8(14)7-13(15,16)17/h8-9H,5-7H2,1-4H3/t8-/m0/s1 | ||||||
InChIK : DFPGBJXAMZMWDQ-QMMMGPOBSA-N | ||||||
CanonicalSyTyLFy : 12945bbb2508693c | ||||||
TotalMolweight : 382.11 | ||||||
Molweight : 382.11 | ||||||
MonoisotopicMass : 380.011568 | ||||||
CLogP : 4.5388 | ||||||
CLogS : -3.895 | ||||||
H Acceptors : 4 | ||||||
TotalSurfaceArea : 266.82 | ||||||
Relative PSA : 0.1727 | ||||||
PolarSurfaceArea : 52.6 | ||||||
Druglikeness : -19.734 | ||||||
Mutagenic : high | ||||||
Tumorigenic : low | ||||||
Reproductive Effective : high | ||||||
Irritant : high | ||||||
Nasty Functions : | ||||||
Shape Index : 0.47619 | ||||||
Molecula Flexibility : 0.80485 | ||||||
Molecular Complexity : 0.68861 | ||||||
Fragments : 1 | ||||||
Non HAtoms : 21 | ||||||
NonCHAtoms : 8 | ||||||
Electronegative Atoms : 8 | ||||||
StereoCenters : 1 | ||||||
Rotatable Bond : 10 | ||||||
Sp3Atoms : 13 | ||||||
Symmetricatoms : 8 | ||||||
StereoCon : racemate | ||||||
Casrn : 62394-49-4 |
MolName : Diethyl (3,5,5,5-tetrachloro-2-methylpentan-2-yl)propanedioate |
MolecularFormula : C13H20O4Cl4 |
Smiles : CCOC(C(C(C)(C)C(CC(Cl)(Cl)Cl)Cl)C(OCC)=O)=O |
InChI : InChI=1S/C13H20Cl4O4/c1-5-20-10(18)9(11(19)21-6-2)12(3,4)8(14)7-13(15,16)17/h8-9H,5-7H2,1-4H3/t8-/m0/s1 |
InChIK : DFPGBJXAMZMWDQ-QMMMGPOBSA-N |
CanonicalSyTyLFy : 12945bbb2508693c |
TotalMolweight : 382.11 |
Molweight : 382.11 |
MonoisotopicMass : 380.011568 |
CLogP : 4.5388 |
CLogS : -3.895 |
H Acceptors : 4 |
TotalSurfaceArea : 266.82 |
Relative PSA : 0.1727 |
PolarSurfaceArea : 52.6 |
Druglikeness : -19.734 |
Mutagenic : high |
Tumorigenic : low |
Reproductive Effective : high |
Irritant : high |
Nasty Functions : |
Shape Index : 0.47619 |
Molecula Flexibility : 0.80485 |
Molecular Complexity : 0.68861 |
Fragments : 1 |
Non HAtoms : 21 |
NonCHAtoms : 8 |
Electronegative Atoms : 8 |
StereoCenters : 1 |
Rotatable Bond : 10 |
Sp3Atoms : 13 |
Symmetricatoms : 8 |
StereoCon : racemate |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |