ID: ALA389022
Max Phase: Preclinical
Molecular Formula: C6H6Cl6
Molecular Weight: 290.83
Molecule Type: Small molecule
Associated Items:
Synonyms (2): (1R,2R,3R,4R,5R,6R)-1,2,3,4,5,6-Hexachlorocyclohexane | 1,2,3,4,5,6-Hexachlorocyclohexane
Synonyms from Alternative Forms(2):
Canonical SMILES: Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@@H](Cl)[C@@H]1Cl
Standard InChI: InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H/t1-,2-,3+,4+,5-,6-
Standard InChI Key: JLYXXMFPNIAWKQ-CDRYSYESSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: Yes | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 290.83 | Molecular Weight (Monoisotopic): 287.8601 | AlogP: 3.64 | #Rotatable Bonds: 0 |
| Polar Surface Area: 0.00 | Molecular Species: | HBA: 0 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 0 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.35 | CX LogD: 4.35 |
| Aromatic Rings: 0 | Heavy Atoms: 12 | QED Weighted: 0.60 | Np Likeness Score: 0.18 |
| 1. Kelly BC, Ikonomou MG, Blair JD, Morin AE, Gobas FA.. (2007) Food web-specific biomagnification of persistent organic pollutants., 317 (5835): [PMID:17626882] [10.1126/science.1138275] |
| 2. Ekins S, Williams AJ, Xu JJ.. (2010) A predictive ligand-based Bayesian model for human drug-induced liver injury., 38 (12): [PMID:20843939] [10.1124/dmd.110.035113] |
| 3. Gonzalez M, Miglioranza KS, Aizpún de Moreno JE, Moreno VJ.. (2003) Occurrence and distribution of organochlorine pesticides (OCPs) in tomato (Lycopersicon esculentum) crops from organic production., 51 (5): [PMID:12590481] [10.1021/jf025892w] |
| 4. PubChem BioAssay data set, |
| 5. PubChem BioAssay data set, |
| 6. PubChem BioAssay data set, |
Source(2):
