1,2,3-TRICHLOROPROPANE
General Information
| Mainterm | 1,2,3-TRICHLOROPROPANE |
| CAS Reg.No.(or other ID) | 96-18-4 |
| Regnum |
177.1650 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 7285 |
| IUPAC Name | 1,2,3-trichloropropane |
| InChI | InChI=1S/C3H5Cl3/c4-1-3(6)2-5/h3H,1-2H2 |
| InChI Key | CFXQEHVMCRXUSD-UHFFFAOYSA-N |
| Canonical SMILES | C(C(CCl)Cl)Cl |
| Molecular Formula | C3H5Cl3 |
| Wikipedia | 1,2,3-trichloropropane |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 147.423 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 0 |
| Rotatable Bond Count | 2 |
| Complexity | 25.2 |
| CACTVS Substructure Key Fingerprint | A A A D c Y B 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 A A A A A A A A A A A A A A A A A G A I A A A A A C A O 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 E 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 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 | 0.0 |
| Monoisotopic Mass | 145.946 |
| Exact Mass | 145.946 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 6 |
| 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
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9808 |
| Human Intestinal Absorption | HIA+ | 0.9884 |
| Caco-2 Permeability | Caco2+ | 0.7220 |
| P-glycoprotein Substrate | Non-substrate | 0.8744 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9781 |
| Non-inhibitor | 0.9514 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8288 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5583 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8361 |
| CYP450 2D6 Substrate | Non-substrate | 0.6855 |
| CYP450 3A4 Substrate | Non-substrate | 0.7566 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5617 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8194 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9604 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6459 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9590 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7962 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9329 |
| Non-inhibitor | 0.9437 | |
| AMES Toxicity | AMES toxic | 0.7880 |
| Carcinogens | Carcinogens | 0.8162 |
| Fish Toxicity | High FHMT | 0.6379 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9559 |
| Honey Bee Toxicity | High HBT | 0.8406 |
| Biodegradation | Not ready biodegradable | 0.9139 |
| Acute Oral Toxicity | II | 0.6676 |
| Carcinogenicity (Three-class) | Danger | 0.5369 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.8634 | LogS |
| Caco-2 Permeability | 1.5729 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.8447 | LD50, mol/kg |
| Fish Toxicity | 1.6360 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.3411 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organohalogen compounds |
| Class | Organochlorides |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Organochlorides |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Hydrocarbon derivative - Organochloride - Alkyl halide - Alkyl chloride - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as organochlorides. These are compounds containing a chemical bond between a carbon atom and a chlorine atom. |
From ClassyFire