CHLORAL HYDRATE
General Information
| Mainterm | CHLORAL HYDRATE |
| CAS Reg.No.(or other ID) | 302-17-0 |
| Regnum |
175.105 176.180 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 2707 |
| IUPAC Name | 2,2,2-trichloroethane-1,1-diol |
| InChI | InChI=1S/C2H3Cl3O2/c3-2(4,5)1(6)7/h1,6-7H |
| InChI Key | RNFNDJAIBTYOQL-UHFFFAOYSA-N |
| Canonical SMILES | C(C(Cl)(Cl)Cl)(O)O |
| Molecular Formula | C2H3Cl3O2 |
| Wikipedia | chloral hydrate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 165.394 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 0 |
| Complexity | 56.4 |
| CACTVS Substructure Key Fingerprint | A A A D c Q B A M A A G 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 A A A A A G g I A C A A A A A K w g I M A C A A A A g A A A A A A A A A A A A A A A A A A A A A A A Q A A E 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 A A A A A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 40.5 |
| Monoisotopic Mass | 163.92 |
| Exact Mass | 163.92 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 7 |
| 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+ | 0.9555 |
| Human Intestinal Absorption | HIA+ | 0.9591 |
| Caco-2 Permeability | Caco2- | 0.5795 |
| P-glycoprotein Substrate | Non-substrate | 0.8757 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9923 |
| Non-inhibitor | 0.9794 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9454 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7866 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7898 |
| CYP450 2D6 Substrate | Non-substrate | 0.9116 |
| CYP450 3A4 Substrate | Non-substrate | 0.7558 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7969 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8017 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9417 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8470 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9446 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9778 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9837 |
| Non-inhibitor | 0.9558 | |
| AMES Toxicity | AMES toxic | 0.6454 |
| Carcinogens | Carcinogens | 0.6160 |
| Fish Toxicity | High FHMT | 0.6802 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.5345 |
| Honey Bee Toxicity | High HBT | 0.8421 |
| Biodegradation | Not ready biodegradable | 0.8453 |
| Acute Oral Toxicity | II | 0.7704 |
| Carcinogenicity (Three-class) | Non-required | 0.7252 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.9257 | LogS |
| Caco-2 Permeability | 0.6592 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.5068 | LD50, mol/kg |
| Fish Toxicity | 2.2840 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.2771 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organohalogen compounds |
| Class | Halohydrins |
| Subclass | Chlorohydrins |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Chlorohydrins |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Chlorohydrin - Carbonyl hydrate - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organochloride - Alkyl halide - Alkyl chloride - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as chlorohydrins. These are alcohols substituted by a chlorine atom at a saturated carbon atom otherwise bearing only hydrogen or hydrocarbyl groups. |
From ClassyFire