Cyclamate
(right click,save link as to download,it is a temp file,please download as soon as possible, you can also use CTRL+S to save the whole html page)
Basic Info
| FADB-China ID | C0150 |
| Substance Name | Sweetening agent |
| Substance Chinese Name | 甜味剂 |
| Molecular Name | Cyclamate |
| Molecular Chinese Name | 甜蜜素 |
| 2D Structure | |
| CAS Number | 100-88-9 |
| PubChem CID | 7533 |
| Formula | C6H13NO3S |
| IUPAC Name | Cyclohexylsulfamic acid |
| InChI Key | HCAJEUSONLESMK-UHFFFAOYSA-N |
| InChI | InChI=1S/C6H13NO3S/c8-11(9,10)7-6-4-2-1-3-5-6/h6-7H,1-5H2,(H,8,9,10) |
| Canonical SMILES | C1CCC(CC1)NS(=O)(=O)O |
| Isomeric SMILES | C1CCC(CC1)NS(=O)(=O)O |
| CFM-ID 3.0 | URL Link |
| Related links | Processing |
| Addition Purposes | Improve taste |
| Molecular Synonyms |
Cyclamic acid
Cyclohexylsulfamic acid
100-88-9
Cyclohexanesulfamic acid
N-Cyclohexylsulfamic acid
CYCLAMATE
Hexamic acid
Sucaryl
Sucaryl acid
Cyclohexylaminesulphonic acid
|
| Data Uploader | Shuyu Ouyang |
| Update Date | Jul 25, 2019 20:46 |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 179.24 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 2 |
| Complexity | 200 |
| Monoisotopic Mass | 179.06161446 |
| Exact Mass | 179.06161446 |
| XLogP | 0.6 |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| 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 |
ADMET
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9286 |
| Human Intestinal Absorption | HIA+ | 0.9667 |
| Caco-2 Permeability | Caco2- | 0.6236 |
| P-glycoprotein Substrate | Non-substrate | 0.8253 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9334 |
| Non-inhibitor | 0.9683 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8994 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4921 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8292 |
| CYP450 2D6 Substrate | Non-substrate | 0.8230 |
| CYP450 3A4 Substrate | Non-substrate | 0.7042 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6658 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8333 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8888 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8499 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9953 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9585 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.6302 |
| Non-inhibitor | 0.8386 | |
| AMES Toxicity | Non AMES toxic | 0.7622 |
| Carcinogens | Non-carcinogens | 0.6661 |
| Fish Toxicity | High FHMT | 0.6770 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.5193 |
| Honey Bee Toxicity | Low HBT | 0.5540 |
| Biodegradation | Ready biodegradable | 0.5444 |
| Acute Oral Toxicity | IV | 0.6183 |
| Carcinogenicity (Three-class) | Non-required | 0.6930 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -2.6997 | LogS |
| Caco-2 Permeability | 0.2306 | LogPapp, cm/s |
| Rat Acute Toxicity | 1.2052 | LD50, mol/kg |
| Fish Toxicity | 2.0673 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.0325 | pIGC50, ug/L |
Related Foods
| FADB-China ID | F0058 |
| Food Image |  |
| Food Name | Pickles |
| Food Chinese Name | 渍菜（泡菜等） |
| Food Type | Processed food |
| References | List of food additives that may be easily abused in food (first batch) |
| FADB-China ID | F0063 |
| Food Image |  |
| Food Name | Mooncake |
| Food Chinese Name | 月饼 |
| Food Type | Processed food |
| References | List of food additives that may be easily abused in food (first batch) |
| FADB-China ID | F0012 |
| Food Image |  |
| Food Name | Pastry |
| Food Chinese Name | 糕点 |
| Food Type | Processed food |
| References | List of food additives that may be easily abused in food (first batch) |
| FADB-China ID | F0062 |
| Food Image |  |
| Food Name | Pastry |
| Food Chinese Name | 面点 |
| Food Type | Processed food |
| References | List of food additives that may be easily abused in food (first batch) |
| FADB-China ID | F0071 |
| Food Image |  |
| Food Name | Liquor |
| Food Chinese Name | 酒类 |
| Food Type | Processed food |
| References | List of food additives that may be easily abused in food (first batch) |