Water
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Basic Info
| FADB-China ID | C0390 |
| Substance Name | Water |
| Substance Chinese Name | 水 |
| Molecular Name | Water |
| Molecular Chinese Name | 水 |
| 2D Structure | |
| CAS Number | 7732-18-5 |
| PubChem CID | 962 |
| Formula | H2O |
| IUPAC Name | Oxidane |
| InChI Key | XLYOFNOQVPJJNP-UHFFFAOYSA-N |
| InChI | InChI=1S/H2O/h1H2 |
| Canonical SMILES | O |
| Isomeric SMILES | O |
| CFM-ID 3.0 | URL Link |
| Related links | Processing |
| Addition Purposes | Increase weight or volume, Reduce cost |
| Molecular Synonyms |
Water
7732-18-5
Dihydrogen oxide
Distilled water
Purified water
Water vapor
Water, purified
Water, deionized
Oxygen atom
Sterile water
|
| Data Uploader | MinQing Cai |
| Update Date | Jul 25, 2019 20:46 |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 18.015 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 0 |
| Complexity | 0 |
| Monoisotopic Mass | 18.010564684 |
| Exact Mass | 18.010564684 |
| XLogP | -0.5 |
| Formal Charge | 0 |
| Heavy Atom Count | 1 |
| 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+ | 0.9707 |
| Human Intestinal Absorption | HIA+ | 0.9438 |
| Caco-2 Permeability | Caco2+ | 0.7437 |
| P-glycoprotein Substrate | Non-substrate | 0.8706 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9844 |
| Non-inhibitor | 0.9843 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9249 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.4730 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8203 |
| CYP450 2D6 Substrate | Non-substrate | 0.9169 |
| CYP450 3A4 Substrate | Non-substrate | 0.8370 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8905 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9678 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9736 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9682 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9865 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9561 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9380 |
| Non-inhibitor | 0.9768 | |
| AMES Toxicity | Non AMES toxic | 0.8632 |
| Carcinogens | Carcinogens | 0.6792 |
| Fish Toxicity | Low FHMT | 0.8636 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.5344 |
| Honey Bee Toxicity | High HBT | 0.8090 |
| Biodegradation | Ready biodegradable | 0.7290 |
| Acute Oral Toxicity | II | 0.5226 |
| Carcinogenicity (Three-class) | Non-required | 0.6345 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | 0.7768 | LogS |
| Caco-2 Permeability | 1.4258 | LogPapp, cm/s |
| Rat Acute Toxicity | 2.1029 | LD50, mol/kg |
| Fish Toxicity | 1.9863 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -1.0080 | pIGC50, ug/L |
Related Foods
| FADB-China ID | F0109 |
| Food Image |  |
| Food Name | Fruit juice |
| Food Chinese Name | 果汁 |
| Food Type | Processed food |
| References | 近红外光谱技术在食品掺伪检测应用中的研究进展 |
References
| Title | DOI/PubMed/ISSN |
|---|---|
| The Combined use of <sup>1</sup> H and 2D NMR-based metabolomics and chemometrics for non-targeted screening of biomarkers and identification of reconstituted milk. | 31294826 |
| Direct Discrimination of Edible Oil Type, Oxidation, and Adulteration by Liquid Interfacial Surface-Enhanced Raman Spectroscopy. | 31251024 |
| [Determination of phenolic compounds in Chinese poplar propolis, Brazil green propolis, and poplar gum by high performance liquid chromatography-quadrupole-time-of-flight mass spectrometry and preliminary study of the identification of adulteration]. | 30693708 |
| A novel method to detect meat adulteration by recombinase polymerase amplification and SYBR green I. | 30381228 |
| Detection of Gelatin Adulteration in Traditional Chinese Medicine: Analysis of Deer-Horn Glue by Rapid-Resolution Liquid Chromatography-Triple Quadrupole Mass Spectrometry. | 26504613 |
| 近红外光谱技术在食品掺伪检测应用中的研究进展 |