EPICHLOROHYDRIN
General Information
| Mainterm | EPICHLOROHYDRIN |
| CAS Reg.No.(or other ID) | 106-89-8 |
| Regnum |
175.300 176.170 176.180 177.2280 177.2550 177.1440 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 7835 |
| IUPAC Name | 2-(chloromethyl)oxirane |
| InChI | InChI=1S/C3H5ClO/c4-1-3-2-5-3/h3H,1-2H2 |
| InChI Key | BRLQWZUYTZBJKN-UHFFFAOYSA-N |
| Canonical SMILES | C1C(O1)CCl |
| Molecular Formula | C3H5ClO |
| Wikipedia | epichlorohydrin |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 92.522 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 1 |
| Complexity | 37.9 |
| CACTVS Substructure Key Fingerprint | A A A D c Y B A I A A E A A A A A A A A A A A A E 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 G g I A A A A A C B e g g E I A A A A A B A A A A A A A A A A A A A A A A A A A A A A A A w 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 A A A = = |
| Topological Polar Surface Area | 12.5 |
| Monoisotopic Mass | 92.003 |
| Exact Mass | 92.003 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 5 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9839 |
| Human Intestinal Absorption | HIA+ | 0.9920 |
| Caco-2 Permeability | Caco2+ | 0.6251 |
| P-glycoprotein Substrate | Non-substrate | 0.7946 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9614 |
| Non-inhibitor | 0.9718 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8243 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6286 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8292 |
| CYP450 2D6 Substrate | Non-substrate | 0.8634 |
| CYP450 3A4 Substrate | Non-substrate | 0.7349 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5562 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.6850 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9123 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.5650 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9605 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7267 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8308 |
| Non-inhibitor | 0.9357 | |
| AMES Toxicity | AMES toxic | 0.9959 |
| Carcinogens | Carcinogens | 0.5864 |
| Fish Toxicity | Low FHMT | 0.9231 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.5699 |
| Honey Bee Toxicity | High HBT | 0.7734 |
| Biodegradation | Not ready biodegradable | 0.7807 |
| Acute Oral Toxicity | II | 0.7428 |
| Carcinogenicity (Three-class) | Danger | 0.7388 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.3253 | LogS |
| Caco-2 Permeability | 1.6338 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.9806 | LD50, mol/kg |
| Fish Toxicity | 1.9312 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.0759 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Epoxides |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Epoxides |
| Alternative Parents | |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Substituents | Oxacycle - Ether - Oxirane - Dialkyl ether - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organochloride - Organohalogen compound - Alkyl halide - Alkyl chloride - Aliphatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as epoxides. These are compounds containing a cyclic ether with three ring atoms(one oxygen and two carbon atoms). |
From ClassyFire