SACCHARIN
Relevant Data
Food Additives Approved by WHO:
General Information
| Mainterm | SACCHARIN |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 81-07-2 |
| Regnum |
150.141 150.161 172.812 145.116 145.126 145.131 145.136 145.171 145.176 145.181 180.37 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 5143 |
| IUPAC Name | 1,1-dioxo-1,2-benzothiazol-3-one |
| InChI | InChI=1S/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9) |
| InChI Key | CVHZOJJKTDOEJC-UHFFFAOYSA-N |
| Canonical SMILES | C1=CC=C2C(=C1)C(=O)NS2(=O)=O |
| Molecular Formula | C7H5NO3S |
| Wikipedia | saccharin sodium anhydrous |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 183.181 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 0 |
| Complexity | 303.0 |
| CACTVS Substructure Key Fingerprint | A A A D c Y B i M A B A A A A A A A A A A A A A A A A A A W A A A A A w A A A A A A A A A F g B A A A A H g Q Q Q A A A D A C B 2 A A w A Y B A A A K I A i F S E H D C A B A k A A A I i B k A B M g I I D K A l R G A I Q B g g A A I i Y c Y i A C O A A A A A A A E A A A A A A A A A A g A A A A A A A A A A A = = |
| Topological Polar Surface Area | 71.6 |
| Monoisotopic Mass | 182.999 |
| Exact Mass | 182.999 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| 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+ | 0.9780 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2- | 0.6330 |
| P-glycoprotein Substrate | Non-substrate | 0.8446 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9577 |
| Non-inhibitor | 0.9798 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9144 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5223 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.6695 |
| CYP450 2D6 Substrate | Non-substrate | 0.8346 |
| CYP450 3A4 Substrate | Non-substrate | 0.6939 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8000 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8651 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9222 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8862 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9787 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9109 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9884 |
| Non-inhibitor | 0.9719 | |
| AMES Toxicity | Non AMES toxic | 0.9132 |
| Carcinogens | Non-carcinogens | 0.8438 |
| Fish Toxicity | Low FHMT | 0.6304 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.7254 |
| Honey Bee Toxicity | Low HBT | 0.6050 |
| Biodegradation | Not ready biodegradable | 0.7463 |
| Acute Oral Toxicity | III | 0.7130 |
| Carcinogenicity (Three-class) | Non-required | 0.6951 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.7022 | LogS |
| Caco-2 Permeability | 0.8203 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.1289 | LD50, mol/kg |
| Fish Toxicity | 4.1375 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.2857 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Benzothiazoles |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzothiazoles |
| Alternative Parents | |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | 1,2-benzothiazole - Benzenoid - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Azacycle - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzothiazoles. These are organic compounds containing a benzene fused to a thiazole ring (a five-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom). |
From ClassyFire
Targets
- General Function:
- Zinc ion binding
- Specific Function:
- Reversible hydration of carbon dioxide.
- Gene Name:
- CA3
- Uniprot ID:
- P07451
- Molecular Weight:
- 29557.215 Da
From T3DB