CHLORANIL
General Information
| Mainterm | CHLORANIL |
| CAS Reg.No.(or other ID) | 118-75-2 |
| Regnum |
177.2600 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 8371 |
| IUPAC Name | 2,3,5,6-tetrachlorocyclohexa-2,5-diene-1,4-dione |
| InChI | InChI=1S/C6Cl4O2/c7-1-2(8)6(12)4(10)3(9)5(1)11 |
| InChI Key | UGNWTBMOAKPKBL-UHFFFAOYSA-N |
| Canonical SMILES | C1(=C(C(=O)C(=C(C1=O)Cl)Cl)Cl)Cl |
| Molecular Formula | C6Cl4O2 |
| Wikipedia | chloranil |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 245.864 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 0 |
| Complexity | 278.0 |
| CACTVS Substructure Key Fingerprint | A A A D c Q B g M A A H A A A A A A A A A A A A A A A A A A A A A A A g A A A A A A A A A A A A A A A A C g I A A A A A C A Y A g A A A A A A A A A C I A I B Q A A A A A A A g A A A A C A A A A k h A A A A A A A A A A A A A A A A I A Q I A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 34.1 |
| Monoisotopic Mass | 243.865 |
| Exact Mass | 245.862 |
| XLogP3 | None |
| XLogP3-AA | 3.4 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
From Pubchem
Food Additives Biosynthesis/Degradation
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9514 |
| Human Intestinal Absorption | HIA+ | 0.9972 |
| Caco-2 Permeability | Caco2+ | 0.7744 |
| P-glycoprotein Substrate | Non-substrate | 0.8291 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8123 |
| Non-inhibitor | 0.9926 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8521 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8422 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8493 |
| CYP450 2D6 Substrate | Non-substrate | 0.9057 |
| CYP450 3A4 Substrate | Non-substrate | 0.6450 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7880 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7139 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.7432 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.5052 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.7356 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7837 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.7654 |
| Non-inhibitor | 0.9795 | |
| AMES Toxicity | AMES toxic | 0.5309 |
| Carcinogens | Non-carcinogens | 0.7489 |
| Fish Toxicity | High FHMT | 0.7760 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9975 |
| Honey Bee Toxicity | High HBT | 0.8393 |
| Biodegradation | Not ready biodegradable | 0.8373 |
| Acute Oral Toxicity | III | 0.8161 |
| Carcinogenicity (Three-class) | Non-required | 0.6049 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.3690 | LogS |
| Caco-2 Permeability | 1.8404 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.8206 | LD50, mol/kg |
| Fish Toxicity | 0.5268 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.3591 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Carbonyl compounds |
| Intermediate Tree Nodes | Ketones - Cyclic ketones - Quinones - Benzoquinones |
| Direct Parent | P-benzoquinones |
| Alternative Parents | |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Substituents | P-benzoquinone - Alpha-haloketone - Alpha-chloroketone - Vinylogous halide - Chloroalkene - Haloalkene - Vinyl halide - Vinyl chloride - Organic oxide - Hydrocarbon derivative - Organochloride - Organohalogen compound - Aliphatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as p-benzoquinones. These are benzoquinones where the two C=O groups are attached at the 1- and 4-positions, respectively. |
From ClassyFire