PHOSGENE
General Information
| Mainterm | PHOSGENE |
| CAS Reg.No.(or other ID) | 75-44-5 |
| Regnum |
177.1585 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 6371 |
| IUPAC Name | carbonyl dichloride |
| InChI | InChI=1S/CCl2O/c2-1(3)4 |
| InChI Key | YGYAWVDWMABLBF-UHFFFAOYSA-N |
| Canonical SMILES | C(=O)(Cl)Cl |
| Molecular Formula | COCl2 |
| Wikipedia | phosgene |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 98.91 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 0 |
| Complexity | 29.0 |
| CACTVS Substructure Key Fingerprint | A A A D c Q A A I 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 g I A A A A A A A A A A I A A A A A A A A A I A A A I A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 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 | 97.933 |
| Exact Mass | 97.933 |
| XLogP3 | None |
| XLogP3-AA | 1.8 |
| 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
Food Additives Biosynthesis/Degradation
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9891 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.6823 |
| P-glycoprotein Substrate | Non-substrate | 0.8975 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9798 |
| Non-inhibitor | 0.9727 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9220 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7228 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8313 |
| CYP450 2D6 Substrate | Non-substrate | 0.6705 |
| CYP450 3A4 Substrate | Non-substrate | 0.7619 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5812 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9118 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9531 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7519 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9697 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9298 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9262 |
| Non-inhibitor | 0.9662 | |
| AMES Toxicity | AMES toxic | 0.9694 |
| Carcinogens | Carcinogens | 0.7005 |
| Fish Toxicity | High FHMT | 0.7803 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9986 |
| Honey Bee Toxicity | High HBT | 0.8606 |
| Biodegradation | Not ready biodegradable | 0.5682 |
| Acute Oral Toxicity | III | 0.7868 |
| Carcinogenicity (Three-class) | Non-required | 0.7407 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.4986 | LogS |
| Caco-2 Permeability | 1.5473 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.4580 | LD50, mol/kg |
| Fish Toxicity | 0.5685 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 2.1067 | 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 - Carbonic acid derivative - Inorganic oxide - Carbonyl group |
| 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