NITROSYL CHLORIDE
General Information
| Mainterm | NITROSYL CHLORIDE |
| Doc Type | NIL |
| CAS Reg.No.(or other ID) | 2696-92-6 |
| Regnum |
137.105 137.200 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 17601 |
| IUPAC Name | nitrosyl chloride |
| InChI | InChI=1S/ClNO/c1-2-3 |
| InChI Key | VPCDQGACGWYTMC-UHFFFAOYSA-N |
| Canonical SMILES | N(=O)Cl |
| Molecular Formula | ClNO |
| Wikipedia | nitrosyl chloride |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 65.456 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 0 |
| Complexity | 12.3 |
| CACTVS Substructure Key Fingerprint | A A A D c Q A C I 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 A A A A A A A A A A A A A A A A E I A A A A A A A A A A A A A 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 A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 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 | 29.4 |
| Monoisotopic Mass | 64.967 |
| Exact Mass | 64.967 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 3 |
| 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+ | 0.9703 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.5494 |
| P-glycoprotein Substrate | Non-substrate | 0.9123 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9544 |
| Non-inhibitor | 0.9930 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9103 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5837 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8414 |
| CYP450 2D6 Substrate | Non-substrate | 0.8525 |
| CYP450 3A4 Substrate | Non-substrate | 0.6767 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5904 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8543 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8635 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7261 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9757 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9006 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.7677 |
| Non-inhibitor | 0.9624 | |
| AMES Toxicity | AMES toxic | 0.8732 |
| Carcinogens | Carcinogens | 0.8590 |
| Fish Toxicity | Low FHMT | 0.7012 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.7893 |
| Honey Bee Toxicity | High HBT | 0.7694 |
| Biodegradation | Ready biodegradable | 0.9657 |
| Acute Oral Toxicity | II | 0.5387 |
| Carcinogenicity (Three-class) | Non-required | 0.4669 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.4687 | LogS |
| Caco-2 Permeability | 1.3513 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.8731 | LD50, mol/kg |
| Fish Toxicity | 1.2117 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.3109 | 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