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 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 | ChemrytIQ |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 | ChemrytIQ |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 | ChemrytIQ |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 | ChemrytIQ |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 | ChemrytIQ |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 | ChemrytIQ |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 | ChemrytIQ |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 | ChemrytIQ |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 | ChemrytIQ |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 | ChemrytIQ |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 | ChemrytIQ |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 | ChemrytIQ |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 | ChemrytIQ |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 | ChemrytIQ |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 | ChemrytIQ |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 | ChemrytIQ |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 | ChemrytIQ |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 | ChemrytIQ |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 | ChemrytIQ |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 | ChemrytIQ |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 | ChemrytIQ |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 | ChemrytIQ |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 | ChemrytIQ |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 | ChemrytIQ |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 | ChemrytIQ |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 | ChemrytIQ |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 | ChemrytIQ |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 | ChemrytIQ |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 | ChemrytIQ |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 | ChemrytIQ |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 | ChemrytIQ |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 | ChemrytIQ |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 | ChemrytIQ |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 | ChemrytIQ |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 | ChemrytIQ |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 | ChemrytIQ |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 | ChemrytIQ |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 | ChemrytIQ |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 | ChemrytIQ |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 | ChemrytIQ |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 | ChemrytIQ |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 | ChemrytIQ |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 | ChemrytIQ |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 | ChemrytIQ |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 | ChemrytIQ |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 | ChemrytIQ |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 | ChemrytIQ |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 | ChemrytIQ |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 | ChemrytIQ |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 | ChemrytIQ |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 | ChemrytIQ |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 | ChemrytIQ |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 | ChemrytIQ |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 | ChemrytIQ |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 | ChemrytIQ |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 | ChemrytIQ |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 | ChemrytIQ |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 | ChemrytIQ |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 | ChemrytIQ |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 | ChemrytIQ |