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 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 | ChemrytIQ |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 | ChemrytIQ |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 | ChemrytIQ |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 | ChemrytIQ |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 | ChemrytIQ |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 | ChemrytIQ |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 | ChemrytIQ |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 | ChemrytIQ |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 | ChemrytIQ |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 | ChemrytIQ |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 | ChemrytIQ |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 | ChemrytIQ |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 | ChemrytIQ |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 | ChemrytIQ |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 | ChemrytIQ |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 | ChemrytIQ |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 | ChemrytIQ |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 | ChemrytIQ |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 | ChemrytIQ |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 | ChemrytIQ |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 | ChemrytIQ |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 | ChemrytIQ |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 | ChemrytIQ |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 | ChemrytIQ |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 | ChemrytIQ |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 | ChemrytIQ |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 | ChemrytIQ |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 | ChemrytIQ |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 | ChemrytIQ |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 | ChemrytIQ |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 | ChemrytIQ |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 | ChemrytIQ |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 | ChemrytIQ |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 | ChemrytIQ |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 | ChemrytIQ |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 | ChemrytIQ |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 | ChemrytIQ |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 | ChemrytIQ |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 | ChemrytIQ |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 | ChemrytIQ |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 | ChemrytIQ |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 | ChemrytIQ |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 | ChemrytIQ |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 | ChemrytIQ |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 | ChemrytIQ |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 | ChemrytIQ |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 | ChemrytIQ |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 | ChemrytIQ |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 | ChemrytIQ |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 | ChemrytIQ |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 | ChemrytIQ |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 | ChemrytIQ |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 | ChemrytIQ |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 | ChemrytIQ |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 | ChemrytIQ |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 | ChemrytIQ |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 | ChemrytIQ |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 | ChemrytIQ |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 | ChemrytIQ |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 | ChemrytIQ |