PHOSPHORUS OXYCHLORIDE
General Information
| Mainterm | PHOSPHORUS OXYCHLORIDE |
| Doc Type | NUL |
| CAS Reg.No.(or other ID) | 10025-87-3 |
| Regnum |
172.892 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 24813 |
| IUPAC Name | |
| InChI | InChI=1S/Cl3OP/c1-5(2,3)4 |
| InChI Key | XHXFXVLFKHQFAL-UHFFFAOYSA-N |
| Canonical SMILES | O=P(Cl)(Cl)Cl |
| Molecular Formula | POCl3 |
| Wikipedia | phosphorous oxychloride |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 153.323 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 0 |
| Complexity | 53.0 |
| CACTVS Substructure Key Fingerprint | A A A D c Q A A I 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 C A A A A A A A A A A A A A A A A A A Q A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 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 | 17.1 |
| Monoisotopic Mass | 151.875 |
| Exact Mass | 151.875 |
| XLogP3 | None |
| XLogP3-AA | 1.7 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 5 |
| 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+ | 0.9878 |
| Human Intestinal Absorption | HIA+ | 0.9860 |
| Caco-2 Permeability | Caco2- | 0.5266 |
| P-glycoprotein Substrate | Non-substrate | 0.9140 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9683 |
| Non-inhibitor | 0.9907 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9362 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7882 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7971 |
| CYP450 2D6 Substrate | Non-substrate | 0.7455 |
| CYP450 3A4 Substrate | Non-substrate | 0.6715 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6684 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8000 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9213 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6976 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9535 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9208 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8962 |
| Non-inhibitor | 0.9338 | |
| AMES Toxicity | Non AMES toxic | 0.6948 |
| Carcinogens | Carcinogens | 0.7309 |
| Fish Toxicity | High FHMT | 0.5000 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9791 |
| Honey Bee Toxicity | High HBT | 0.8670 |
| Biodegradation | Ready biodegradable | 0.5390 |
| Acute Oral Toxicity | I | 0.8061 |
| Carcinogenicity (Three-class) | Non-required | 0.5853 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.3086 | LogS |
| Caco-2 Permeability | 0.9002 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 3.5614 | LD50, mol/kg |
| Fish Toxicity | 1.3572 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.0362 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Inorganic compounds |
|---|---|
| Superclass | Homogeneous non-metal compounds |
| Class | Halogen organides |
| Subclass | Halogen oxides |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Halogen oxides |
| Alternative Parents | |
| Molecular Framework | Not available |
| Substituents | Halogen oxide - Inorganic oxide |
| Description | This compound belongs to the class of inorganic compounds known as halogen oxides. These are inorganic compounds containing an oxygen atom of an oxidation state of -2, in which the heaviest atom bonded to the oxygen is a halogen. |
From ClassyFire