Nitrite
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Basic Info
| FADB-China ID | C0191 |
| Substance Name | Colour fixative |
| Substance Chinese Name | 护色剂 |
| Molecular Name | Nitrite |
| Molecular Chinese Name | 亚硝酸盐 |
| 2D Structure | |
| CAS Number | 14797-65-0 |
| PubChem CID | 946 |
| Formula | NO2- |
| IUPAC Name | Nitrite |
| InChI Key | IOVCWXUNBOPUCH-UHFFFAOYSA-M |
| InChI | InChI=1S/HNO2/c2-1-3/h(H,2,3)/p-1 |
| Canonical SMILES | N(=O)[O-] |
| Isomeric SMILES | N(=O)[O-] |
| CFM-ID 3.0 | URL Link |
| Related links | Processing |
| Addition Purposes | Improve color |
| Molecular Synonyms |
Nitrite
Nitrite Ion
Nitrite anion
14797-65-0
Nitrite(1-)
UNII-J39976L608
NO2-
NO2
Nitrites
Nitrous acid, ion(1-)
|
| Data Uploader | Shuyu Ouyang |
| Update Date | Aug 12, 2019 10:09 |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 46.006 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 0 |
| Complexity | 7.5 |
| Monoisotopic Mass | 45.992903244 |
| Exact Mass | 45.992903244 |
| XLogP | -0.8 |
| Formal Charge | -1 |
| Heavy Atom Count | 3 |
| 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+ | 0.9592 |
| Human Intestinal Absorption | HIA+ | 0.9775 |
| Caco-2 Permeability | Caco2+ | 0.5356 |
| P-glycoprotein Substrate | Non-substrate | 0.9033 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9565 |
| Non-inhibitor | 0.9910 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9224 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5816 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8679 |
| CYP450 2D6 Substrate | Non-substrate | 0.8723 |
| CYP450 3A4 Substrate | Non-substrate | 0.7124 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6971 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9230 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8861 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8439 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9830 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9225 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.7520 |
| Non-inhibitor | 0.9688 | |
| AMES Toxicity | AMES toxic | 0.5861 |
| Carcinogens | Carcinogens | 0.7376 |
| Fish Toxicity | Low FHMT | 0.9126 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.6610 |
| Honey Bee Toxicity | High HBT | 0.7523 |
| Biodegradation | Ready biodegradable | 0.9864 |
| Acute Oral Toxicity | II | 0.6511 |
| Carcinogenicity (Three-class) | Non-required | 0.4885 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | 0.0239 | LogS |
| Caco-2 Permeability | 1.3815 | LogPapp, cm/s |
| Rat Acute Toxicity | 2.5659 | LD50, mol/kg |
| Fish Toxicity | 1.8411 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.6737 | pIGC50, ug/L |
Related Foods
| FADB-China ID | F0075 |
| Food Image |  |
| Food Name | Meat product |
| Food Chinese Name | 肉制品 |
| Food Type | Processed food |
| References | List of food additives that may be easily abused in food (first batch) |
| FADB-China ID | F0020 |
| Food Image |  |
| Food Name | Marinating deli |
| Food Chinese Name | 卤制熟食 |
| Food Type | Processed food |
| References | List of food additives that may be easily abused in food (first batch) |
Potential Illegal Additives
| ID | Structure | Name | Source | PubChem Link |
|---|---|---|---|---|
Sodium Nitrite |
HPV EPA Chemicals, FRCD, T3DB, OECD HPV Chemicals, ToxCast & Tox21 Chemicals |
Link |
||
Ammonium Nitrite |
FRCD |
Link |
||
Ammonium nitrite |
FRCD |
Link |
||
Potassium nitrite |
HPV EPA Chemicals, FRCD, T3DB, ToxCast & Tox21 Chemicals |
Link |
||
Sodium nitrite |
HPV EPA Chemicals, FRCD, T3DB, OECD HPV Chemicals, ToxCast & Tox21 Chemicals |
Link |
||
Cesium nitrite |
HPV EPA Chemicals |
Link |
||
Nitrous acid, lithium salt (1:1) |
HPV EPA Chemicals |
Link |
||
Rubidium nitrite |
HPV EPA Chemicals |
Link |
||
Potassium Nitrite |
HPV EPA Chemicals, FRCD, T3DB, ToxCast & Tox21 Chemicals |
Link |
||
Nitrogen dioxide |
HPV EPA Chemicals, T3DB, OSHA Hazardous Chemicals |
Link |
||
NITROUS ACID |
T3DB |
Link |
||
Potassium Cobaltinitrite |
FRCD, T3DB |
Link |
||
Sodium Cobaltinitrite |
FRCD, T3DB |
Link |
||
Sodium cobaltinitrite |
T3DB |
Link |
||
Potassium cobaltinitrite |
FRCD, T3DB |
Link |
||
Trans-Diamminedinitro-palladium(II) |
T3DB |
Link |
||
Nitrous acid |
T3DB |
Link |
||
Calcium nitrite |
HPV EPA Chemicals |
Link |