Acetic acid, (4-chloro-2-(3,4-dichlorobenzamido)phenoxy)-
CAS Number: 6239-17-4
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OC(COc(ccc(Cl)c1)c1NC(c(cc1)cc(Cl)c1Cl)=O)=O
Molecule Information
Mutagenic: low Tumorigenic: none Irritant: none
Formula
C15H10NO4Cl3
Molecular Weight
374.606
Drug-likeness
1.0145
CAS
6239-17-4
InChI key
COKAENDCMQNRQS-UHFFFAOYSA-N
SMILES
OC(COc(ccc(Cl)c1)c1NC(c(cc1)cc(Cl)c1Cl)=O)=O
ChemrytIQ
CAS Information Snapshot
Mutagenic
low
Tumorigenic
none
Handling Watch
Irritant: none | Reproductive effective: high
| Property | Value |
| CAS Number | 6239-17-4 |
| Molecule Name | Acetic acid, (4-chloro-2-(3,4-dichlorobenzamido)phenoxy)- |
| Molecular Formula | C15H10NO4Cl3 |
| SMILES | OC(COc(ccc(Cl)c1)c1NC(c(cc1)cc(Cl)c1Cl)=O)=O |
| InChI | InChI=1S/C15H10Cl3NO4/c16-9-2-4-13(23-7-14(20)21)12(6-9)19-15(22)8-1-3-10(17)11(18)5-8/h1-6H,7H2,(H,19,22)(H,20,21) |
| InChI Key | COKAENDCMQNRQS-UHFFFAOYSA-N |
| CanonicalSyTyLFy | 8973618118c26487 |
| TotalMolweight | 374.606 |
| Molecular Weight | 374.606 |
| MonoisotopicMass | 372.96754 |
| CLogP | 3.6851 |
| CLogS | -5.129 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 256.35 |
| Relative PSA | 0.23655 |
| PolarSurfaceArea | 75.63 |
| Drug-likeness | 1.0145 |
| Mutagenic | low |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Shape Index | 0.56522 |
| Molecula Flexibility | 0.39942 |
| Molecular Complexity | 0.77181 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Amides | 1 |
| AcidicOxygens | 1 |
| Property | Value |
| CAS Number | 6239-17-4 |
| Molecule Name | Acetic acid, (4-chloro-2-(3,4-dichlorobenzamido)phenoxy)- |
| Molecular Formula | C15H10NO4Cl3 |
| SMILES | OC(COc(ccc(Cl)c1)c1NC(c(cc1)cc(Cl)c1Cl)=O)=O |
| InChI | InChI=1S/C15H10Cl3NO4/c16-9-2-4-13(23-7-14(20)21)12(6-9)19-15(22)8-1-3-10(17)11(18)5-8/h1-6H,7H2,(H,19,22)(H,20,21) |
| InChI Key | COKAENDCMQNRQS-UHFFFAOYSA-N |
| CanonicalSyTyLFy | 8973618118c26487 |
| TotalMolweight | 374.606 |
| Molecular Weight | 374.606 |
| MonoisotopicMass | 372.96754 |
| CLogP | 3.6851 |
| CLogS | -5.129 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 256.35 |
| Relative PSA | 0.23655 |
| PolarSurfaceArea | 75.63 |
| Drug-likeness | 1.0145 |
| Mutagenic | low |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Shape Index | 0.56522 |
| Molecula Flexibility | 0.39942 |
| Molecular Complexity | 0.77181 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Amides | 1 |
| AcidicOxygens | 1 |
| Property | Value |
| CAS Number | 6239-17-4 |
| Molecule Name | Acetic acid, (4-chloro-2-(3,4-dichlorobenzamido)phenoxy)- |
| Molecular Formula | C15H10NO4Cl3 |
| SMILES | OC(COc(ccc(Cl)c1)c1NC(c(cc1)cc(Cl)c1Cl)=O)=O |
| InChI | InChI=1S/C15H10Cl3NO4/c16-9-2-4-13(23-7-14(20)21)12(6-9)19-15(22)8-1-3-10(17)11(18)5-8/h1-6H,7H2,(H,19,22)(H,20,21) |
| InChI Key | COKAENDCMQNRQS-UHFFFAOYSA-N |
| CanonicalSyTyLFy | 8973618118c26487 |
| TotalMolweight | 374.606 |
| Molecular Weight | 374.606 |
| MonoisotopicMass | 372.96754 |
| CLogP | 3.6851 |
| CLogS | -5.129 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 256.35 |
| Relative PSA | 0.23655 |
| PolarSurfaceArea | 75.63 |
| Drug-likeness | 1.0145 |
| Mutagenic | low |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Shape Index | 0.56522 |
| Molecula Flexibility | 0.39942 |
| Molecular Complexity | 0.77181 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Amides | 1 |
| AcidicOxygens | 1 |
Related CAS
Randomized CAS records for additional exploration.
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness | ChemrytIQ |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 | ChemrytIQ |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 | ChemrytIQ |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 | ChemrytIQ |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 | ChemrytIQ |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 | ChemrytIQ |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 | ChemrytIQ |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 | ChemrytIQ |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 | ChemrytIQ |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 | ChemrytIQ |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 | ChemrytIQ |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 | ChemrytIQ |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 | ChemrytIQ |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 | ChemrytIQ |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 | ChemrytIQ |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 | ChemrytIQ |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 | ChemrytIQ |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 | ChemrytIQ |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 | ChemrytIQ |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 | ChemrytIQ |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 | ChemrytIQ |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 | ChemrytIQ |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 | ChemrytIQ |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 | ChemrytIQ |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 | ChemrytIQ |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 | ChemrytIQ |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 | ChemrytIQ |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 | ChemrytIQ |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 | ChemrytIQ |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 | ChemrytIQ |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 | ChemrytIQ |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 | ChemrytIQ |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 | ChemrytIQ |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 | ChemrytIQ |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 | ChemrytIQ |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 | ChemrytIQ |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 | ChemrytIQ |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 | ChemrytIQ |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 | ChemrytIQ |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 | ChemrytIQ |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 | ChemrytIQ |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 | ChemrytIQ |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 | ChemrytIQ |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 | ChemrytIQ |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 | ChemrytIQ |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 | ChemrytIQ |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 | ChemrytIQ |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 | ChemrytIQ |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 | ChemrytIQ |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 | ChemrytIQ |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 | ChemrytIQ |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 | ChemrytIQ |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 | ChemrytIQ |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 | ChemrytIQ |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 | ChemrytIQ |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 | ChemrytIQ |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 | ChemrytIQ |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 | ChemrytIQ |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 | ChemrytIQ |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 | ChemrytIQ |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 | ChemrytIQ |