Diethyl (3,5,5,5-tetrachloro-2-methylpentan-2-yl)propanedioate
CAS Number: 62394-49-4
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CCOC(C(C(C)(C)C(CC(Cl)(Cl)Cl)Cl)C(OCC)=O)=O
Molecule Information
Mutagenic: high Tumorigenic: low Irritant: high
Formula
C13H20O4Cl4
Molecular Weight
382.11
Drug-likeness
-19.734
CAS
62394-49-4
InChI key
DFPGBJXAMZMWDQ-QMMMGPOBSA-N
SMILES
CCOC(C(C(C)(C)C(CC(Cl)(Cl)Cl)Cl)C(OCC)=O)=O
ChemrytIQ
CAS Information Snapshot
Mutagenic
high
Tumorigenic
low
Handling Watch
Irritant: high | Reproductive effective: high
| Property | Value |
| CAS Number | 62394-49-4 |
| Molecule Name | Diethyl (3,5,5,5-tetrachloro-2-methylpentan-2-yl)propanedioate |
| Molecular Formula | 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 |
| InChI Key | DFPGBJXAMZMWDQ-QMMMGPOBSA-N |
| CanonicalSyTyLFy | 12945bbb2508693c |
| TotalMolweight | 382.11 |
| Molecular Weight | 382.11 |
| MonoisotopicMass | 380.011568 |
| CLogP | 4.5388 |
| CLogS | -3.895 |
| H Acceptors | 4 |
| TotalSurfaceArea | 266.82 |
| Relative PSA | 0.1727 |
| PolarSurfaceArea | 52.6 |
| Drug-likeness | -19.734 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | high |
| Irritant | high |
| 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 |
| Property | Value |
| CAS Number | 62394-49-4 |
| Molecule Name | Diethyl (3,5,5,5-tetrachloro-2-methylpentan-2-yl)propanedioate |
| Molecular Formula | 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 |
| InChI Key | DFPGBJXAMZMWDQ-QMMMGPOBSA-N |
| CanonicalSyTyLFy | 12945bbb2508693c |
| TotalMolweight | 382.11 |
| Molecular Weight | 382.11 |
| MonoisotopicMass | 380.011568 |
| CLogP | 4.5388 |
| CLogS | -3.895 |
| H Acceptors | 4 |
| TotalSurfaceArea | 266.82 |
| Relative PSA | 0.1727 |
| PolarSurfaceArea | 52.6 |
| Drug-likeness | -19.734 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | high |
| Irritant | high |
| 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 |
| Property | Value |
| CAS Number | 62394-49-4 |
| Molecule Name | Diethyl (3,5,5,5-tetrachloro-2-methylpentan-2-yl)propanedioate |
| Molecular Formula | 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 |
| InChI Key | DFPGBJXAMZMWDQ-QMMMGPOBSA-N |
| CanonicalSyTyLFy | 12945bbb2508693c |
| TotalMolweight | 382.11 |
| Molecular Weight | 382.11 |
| MonoisotopicMass | 380.011568 |
| CLogP | 4.5388 |
| CLogS | -3.895 |
| H Acceptors | 4 |
| TotalSurfaceArea | 266.82 |
| Relative PSA | 0.1727 |
| PolarSurfaceArea | 52.6 |
| Drug-likeness | -19.734 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | high |
| Irritant | high |
| 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 |
Related CAS
Randomized CAS records for additional exploration.
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness | ChemrytIQ |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 | ChemrytIQ |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 | ChemrytIQ |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 | ChemrytIQ |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 | ChemrytIQ |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 | ChemrytIQ |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 | ChemrytIQ |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 | ChemrytIQ |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 | ChemrytIQ |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 | ChemrytIQ |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 | ChemrytIQ |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 | ChemrytIQ |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 | ChemrytIQ |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 | ChemrytIQ |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 | ChemrytIQ |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 | ChemrytIQ |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 | ChemrytIQ |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 | ChemrytIQ |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 | ChemrytIQ |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 | ChemrytIQ |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 | ChemrytIQ |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 | ChemrytIQ |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 | ChemrytIQ |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 | ChemrytIQ |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 | ChemrytIQ |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 | ChemrytIQ |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 | ChemrytIQ |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 | ChemrytIQ |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 | ChemrytIQ |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 | ChemrytIQ |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 | ChemrytIQ |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 | ChemrytIQ |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 | ChemrytIQ |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 | ChemrytIQ |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 | ChemrytIQ |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 | ChemrytIQ |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 | ChemrytIQ |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 | ChemrytIQ |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 | ChemrytIQ |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 | ChemrytIQ |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 | ChemrytIQ |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 | ChemrytIQ |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 | ChemrytIQ |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 | ChemrytIQ |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 | ChemrytIQ |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 | ChemrytIQ |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 | ChemrytIQ |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 | ChemrytIQ |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 | ChemrytIQ |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 | ChemrytIQ |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 | ChemrytIQ |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 | ChemrytIQ |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 | ChemrytIQ |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 | ChemrytIQ |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 | ChemrytIQ |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 | ChemrytIQ |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 | ChemrytIQ |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 | ChemrytIQ |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 | ChemrytIQ |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 | ChemrytIQ |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 | ChemrytIQ |