(2Z,4E)-2-chlorohexa-2,4-dienedioic acid
Formula:C6H5O4Cl
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
(2Z,4E)-2-chlorohexa-2,4-dienedioic acid is a drug-like molecule.
| MolName | (2Z,4E)-2-chlorohexa-2,4-dienedioic acid |
| MolecularFormula | C6H5O4Cl |
| Smiles | OC(/C=C/C=C(/C(O)=O)\Cl)=O |
| InChI | InChI=1S/C6H5ClO4/c7-4(6(10)11)2-1-3-5(8)9/h1-3H,(H,8,9)(H,10,11) |
| InChIK | OZNNVVBQWHRHHH-UHFFFAOYSA-N |
| TotalMolweight | 176.555 |
| Molweight | 176.555 |
| MonoisotopicMass | 175.987637 |
| CLogP | 0.1994 |
| CLogS | -1.249 |
| H Acceptors | 4 |
| H Donors | 2 |
| TotalSurfaceArea | 128.33 |
| Relative PSA | 0.40739 |
| PolarSurfaceArea | 74.6 |
| Druglikeness | -1.2535 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | 2-halo-enone |
| Shape Index | 0.72727 |
| Fragments | 1 |
| Non HAtoms | 11 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 3 |
| Sp3Atoms | 2 |
| AcidicOxygens | 2 |
| StereoCon |
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