(E)-2,3,4-trichloropent-2-enedioic acid
Formula:C5H3O4Cl3
Mutagenic:high
Tumorigenic:low
Reproductive Effective:high
(E)-2,3,4-trichloropent-2-enedioic acid is a drug-like molecule.
| MolName | (E)-2,3,4-trichloropent-2-enedioic acid |
| MolecularFormula | C5H3O4Cl3 |
| Smiles | OC(C(/C(/Cl)=C(/C(O)=O)\Cl)Cl)=O |
| InChI | InChI=1S/C5H3Cl3O4/c6-1(2(7)4(9)10)3(8)5(11)12/h2H,(H,9,10)(H,11,12)/t2-/m0/s1 |
| InChIK | GWHJVKZMKRRHME-REOHCLBHSA-N |
| TotalMolweight | 233.434 |
| Molweight | 233.434 |
| MonoisotopicMass | 231.909691 |
| CLogP | 0.6401 |
| CLogS | -2.225 |
| H Acceptors | 4 |
| H Donors | 2 |
| TotalSurfaceArea | 143.38 |
| Relative PSA | 0.36463 |
| PolarSurfaceArea | 74.6 |
| Druglikeness | -2.6392 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | high |
| Irritant | low |
| Nasty Functions | allyl/benzyl chloride; 1,2-dihalo-alkene; 2-halo-enone; 3-halo-enone |
| Shape Index | 0.58333 |
| Fragments | 1 |
| Non HAtoms | 12 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 1 |
| Rotatable Bond | 3 |
| Sp3Atoms | 3 |
| AcidicOxygens | 2 |
| StereoCon | racemate |
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