SULFUROUS ACID
General Information
| Mainterm | SULFUROUS ACID |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 7782-99-2 |
| Regnum |
73.85 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 1100 |
| IUPAC Name | sulfurous acid |
| InChI | InChI=1S/H2O3S/c1-4(2)3/h(H2,1,2,3) |
| InChI Key | LSNNMFCWUKXFEE-UHFFFAOYSA-N |
| Canonical SMILES | OS(=O)O |
| Molecular Formula | H2SO3 |
| Wikipedia | sulfurous acid |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 82.073 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 0 |
| Complexity | 26.3 |
| CACTVS Substructure Key Fingerprint | A A A D c Q A A M 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 C A A A A A A A A A A A A A A A A I 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 = = |
| Topological Polar Surface Area | 76.7 |
| Monoisotopic Mass | 81.972 |
| Exact Mass | 81.972 |
| XLogP3 | None |
| XLogP3-AA | -0.5 |
| 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+ | 0.9080 |
| Human Intestinal Absorption | HIA+ | 0.9333 |
| Caco-2 Permeability | Caco2- | 0.6448 |
| P-glycoprotein Substrate | Non-substrate | 0.8964 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9323 |
| Non-inhibitor | 0.9954 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9442 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4648 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8246 |
| CYP450 2D6 Substrate | Non-substrate | 0.8284 |
| CYP450 3A4 Substrate | Non-substrate | 0.7604 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8662 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8555 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9145 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8640 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9886 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9650 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.7724 |
| Non-inhibitor | 0.9337 | |
| AMES Toxicity | Non AMES toxic | 0.8646 |
| Carcinogens | Carcinogens | 0.8323 |
| Fish Toxicity | Low FHMT | 0.7029 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.7580 |
| Honey Bee Toxicity | High HBT | 0.7693 |
| Biodegradation | Ready biodegradable | 0.5873 |
| Acute Oral Toxicity | III | 0.6748 |
| Carcinogenicity (Three-class) | Non-required | 0.6637 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.3496 | LogS |
| Caco-2 Permeability | 0.0372 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.1499 | LD50, mol/kg |
| Fish Toxicity | 2.3292 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.4173 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Inorganic compounds |
|---|---|
| Superclass | Homogeneous non-metal compounds |
| Class | Non-metal oxoanionic compounds |
| Subclass | Non-metal sulfites |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Non-metal sulfites |
| Alternative Parents | |
| Molecular Framework | Not available |
| Substituents | Non-metal sulfite - Inorganic oxide |
| Description | This compound belongs to the class of inorganic compounds known as non-metal sulfites. These are inorganic non-metallic compounds containing a sulfite as its largest oxoanion. |
From ClassyFire