Dimethyl ammonium chloride
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Basic Info
| FADB-China ID | C0512 |
| Substance Name | Sanitizer |
| Substance Chinese Name | 消毒剂 |
| Molecular Name | Dimethyl ammonium chloride |
| Molecular Chinese Name | 二癸基二甲基氯化铵 |
| 2D Structure | |
| CAS Number | 506-59-2 |
| PubChem CID | 10473 |
| Formula | C2H8ClN |
| IUPAC Name | N-methylmethanamine;hydrochloride |
| InChI Key | IQDGSYLLQPDQDV-UHFFFAOYSA-N |
| InChI | InChI=1S/C2H7N.ClH/c1-3-2;/h3H,1-2H3;1H |
| Canonical SMILES | CNC.Cl |
| Isomeric SMILES | CNC.Cl |
| CFM-ID 3.0 | URL Link |
| Related links | Processing |
| Addition Purposes | Sterilization |
| Molecular Synonyms |
Dimethylamine hydrochloride
506-59-2
Dimethylammonium chloride
N-Methylmethanamine hydrochloride
DIMETHYLAMINE HCl
Dimethylaminehydrochloride
UNII-7M4CWB6AOK
Dimethylamine, hydrochloride
MFCD00012477
Methanamine, N-methyl-, hydrochloride
|
| Data Uploader | MinQing Cai |
| Update Date | Jul 25, 2019 20:46 |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 81.54 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 0 |
| Complexity | 2.8 |
| Monoisotopic Mass | 81.034527 |
| Exact Mass | 81.034527 |
| 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 | 2 |
ADMET
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9328 |
| Human Intestinal Absorption | HIA+ | 0.9924 |
| Caco-2 Permeability | Caco2+ | 0.6020 |
| P-glycoprotein Substrate | Non-substrate | 0.7815 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9758 |
| Non-inhibitor | 0.9784 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8906 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.7840 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8212 |
| CYP450 2D6 Substrate | Non-substrate | 0.7596 |
| CYP450 3A4 Substrate | Non-substrate | 0.6331 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8459 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9012 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8898 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8467 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9348 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8841 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9343 |
| Non-inhibitor | 0.9065 | |
| AMES Toxicity | AMES toxic | 0.7209 |
| Carcinogens | Carcinogens | 0.7195 |
| Fish Toxicity | Low FHMT | 0.6296 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.9044 |
| Honey Bee Toxicity | High HBT | 0.6434 |
| Biodegradation | Not ready biodegradable | 0.7482 |
| Acute Oral Toxicity | III | 0.7893 |
| Carcinogenicity (Three-class) | Non-required | 0.7250 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | 0.7194 | LogS |
| Caco-2 Permeability | 1.3239 | LogPapp, cm/s |
| Rat Acute Toxicity | 1.9655 | LD50, mol/kg |
| Fish Toxicity | 2.4662 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.8334 | pIGC50, ug/L |
Related Foods
| FADB-China ID | F0143 |
| Food Image |  |
| Food Name | Infant formula milk powder |
| Food Chinese Name | 婴幼儿配方乳粉 |
| Food Type | Processed food |
| References | 液相色谱-串联质谱法测定婴幼儿配方乳粉中六种消毒剂残留 |
Potential Illegal Additives
| ID | Structure | Name | Source | PubChem Link |
|---|---|---|---|---|
Dimethylamine |
FRCD |
Link |