PHOSPHOROUS TRICHLORIDE
General Information
| Mainterm | PHOSPHOROUS TRICHLORIDE |
| CAS Reg.No.(or other ID) | 7719-12-2 |
| Regnum |
178.2010 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 24387 |
| IUPAC Name | trichlorophosphane |
| InChI | InChI=1S/Cl3P/c1-4(2)3 |
| InChI Key | FAIAAWCVCHQXDN-UHFFFAOYSA-N |
| Canonical SMILES | P(Cl)(Cl)Cl |
| Molecular Formula | PCl3 |
| Wikipedia | Phosphorus trichloride |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 137.324 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 0 |
| Rotatable Bond Count | 0 |
| Complexity | 8.0 |
| CACTVS Substructure Key Fingerprint | A A A D c Q A A A A I 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 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 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 | 135.88 |
| Exact Mass | 135.88 |
| XLogP3 | None |
| XLogP3-AA | 2.3 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 4 |
| 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+ | 0.9835 |
| Human Intestinal Absorption | HIA+ | 0.9945 |
| Caco-2 Permeability | Caco2+ | 0.5361 |
| P-glycoprotein Substrate | Non-substrate | 0.9144 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9708 |
| Non-inhibitor | 0.9895 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9205 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7588 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8053 |
| CYP450 2D6 Substrate | Non-substrate | 0.5902 |
| CYP450 3A4 Substrate | Non-substrate | 0.7101 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6325 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7686 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9163 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6949 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9398 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9058 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8535 |
| Non-inhibitor | 0.9440 | |
| AMES Toxicity | Non AMES toxic | 0.7237 |
| Carcinogens | Carcinogens | 0.7286 |
| Fish Toxicity | High FHMT | 0.8278 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9507 |
| Honey Bee Toxicity | High HBT | 0.8602 |
| Biodegradation | Not ready biodegradable | 0.6226 |
| Acute Oral Toxicity | I | 0.8074 |
| Carcinogenicity (Three-class) | Non-required | 0.5788 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.2426 | LogS |
| Caco-2 Permeability | 1.1655 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 3.4342 | LD50, mol/kg |
| Fish Toxicity | 1.3911 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.9426 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Inorganic compounds |
|---|---|
| Superclass | Homogeneous non-metal compounds |
| Class | Other non-metal halides |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Other non-metal halides |
| Alternative Parents |
|
| Molecular Framework | Not available |
| Substituents | Other non-metal halide |
| Description | This compound belongs to the class of inorganic compounds known as other non-metal halides. These are inorganic compounds containing 'other non-metals' and halogen. |
From ClassyFire