Hypobromous acid
General Information
| Mainterm | Hypobromous acid |
| CAS Reg.No.(or other ID) | 13517-11-8 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 83547 |
| IUPAC Name | hypobromous acid |
| InChI | InChI=1S/BrHO/c1-2/h2H |
| InChI Key | CUILPNURFADTPE-UHFFFAOYSA-N |
| Canonical SMILES | OBr |
| Molecular Formula | HBrO |
| Wikipedia | hypobromous acid |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 96.911 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 0 |
| Complexity | 2.0 |
| CACTVS Substructure Key Fingerprint | A A A D c Q A A I A 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 C A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 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 | 20.2 |
| Monoisotopic Mass | 95.921 |
| Exact Mass | 95.921 |
| XLogP3 | None |
| XLogP3-AA | 0.5 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 2 |
| 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+ | 0.9803 |
| Human Intestinal Absorption | HIA+ | 0.9334 |
| Caco-2 Permeability | Caco2+ | 0.5724 |
| P-glycoprotein Substrate | Non-substrate | 0.9104 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9750 |
| Non-inhibitor | 0.9940 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9313 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.4862 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8323 |
| CYP450 2D6 Substrate | Non-substrate | 0.8393 |
| CYP450 3A4 Substrate | Non-substrate | 0.7839 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7105 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8352 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8684 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7985 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9043 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9399 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9281 |
| Non-inhibitor | 0.9598 | |
| AMES Toxicity | AMES toxic | 0.8434 |
| Carcinogens | Carcinogens | 0.7744 |
| Fish Toxicity | Low FHMT | 0.7976 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9077 |
| Honey Bee Toxicity | High HBT | 0.7771 |
| Biodegradation | Ready biodegradable | 0.6141 |
| Acute Oral Toxicity | III | 0.4701 |
| Carcinogenicity (Three-class) | Non-required | 0.4944 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.4341 | LogS |
| Caco-2 Permeability | 1.0801 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.4532 | LD50, mol/kg |
| Fish Toxicity | 1.0450 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.2851 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Inorganic compounds |
|---|---|
| Superclass | Homogeneous non-metal compounds |
| Class | Non-metal oxoanionic compounds |
| Subclass | Non-metal hypobromites |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Non-metal hypobromites |
| Alternative Parents |
|
| Molecular Framework | Not available |
| Substituents | Non-metal hypobromite |
| Description | This compound belongs to the class of inorganic compounds known as non-metal hypobromites. These are inorganic non-metallic compounds containing a hypobromite as its largest oxoanion. |
From ClassyFire