Salicylic acid
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Basic Info
| FADB-China ID | C0118 |
| Substance Name | Preservative |
| Substance Chinese Name | 防腐剂 |
| Molecular Name | Salicylic acid |
| Molecular Chinese Name | 水杨酸 |
| 2D Structure | |
| CAS Number | 69-72-7 |
| PubChem CID | 338 |
| Formula | C7H6O3 |
| IUPAC Name | 2-hydroxybenzoic acid |
| InChI Key | YGSDEFSMJLZEOE-UHFFFAOYSA-N |
| InChI | InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10) |
| Canonical SMILES | C1=CC=C(C(=C1)C(=O)O)O |
| Isomeric SMILES | C1=CC=C(C(=C1)C(=O)O)O |
| CFM-ID 3.0 | URL Link |
| Related links | Transportation, Processing, Circulation |
| Addition Purposes | Antiseptic |
| Molecular Synonyms |
Salicylic acid
2-Hydroxybenzoic acid
69-72-7
2-Carboxyphenol
O-Carboxyphenol
Rutranex
Salonil
Retarder W
Keralyt
O-hydroxybenzoic acid
|
| Data Uploader | Shuyu Ouyang |
| Update Date | Jul 25, 2019 20:46 |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 138.12 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 1 |
| Complexity | 133 |
| Monoisotopic Mass | 138.031694052 |
| Exact Mass | 138.031694052 |
| XLogP | 2.3 |
| Formal Charge | 0 |
| Heavy Atom Count | 10 |
| 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+ | 0.6165 |
| Human Intestinal Absorption | HIA+ | 0.9756 |
| Caco-2 Permeability | Caco2+ | 0.8867 |
| P-glycoprotein Substrate | Non-substrate | 0.7340 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9815 |
| Non-inhibitor | 0.9937 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9167 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8764 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7962 |
| CYP450 2D6 Substrate | Non-substrate | 0.9233 |
| CYP450 3A4 Substrate | Non-substrate | 0.7660 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9517 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7984 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9659 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7644 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8675 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8525 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9631 |
| Non-inhibitor | 0.9734 | |
| AMES Toxicity | Non AMES toxic | 0.9829 |
| Carcinogens | Non-carcinogens | 0.8627 |
| Fish Toxicity | High FHMT | 0.7460 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.7307 |
| Honey Bee Toxicity | High HBT | 0.7317 |
| Biodegradation | Ready biodegradable | 0.8086 |
| Acute Oral Toxicity | III | 0.7939 |
| Carcinogenicity (Three-class) | Non-required | 0.7871 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -1.6128 | LogS |
| Caco-2 Permeability | 1.0291 | LogPapp, cm/s |
| Rat Acute Toxicity | 2.2160 | LD50, mol/kg |
| Fish Toxicity | 1.9177 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.3852 | 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 | F0060 |
| Food Image |  |
| Food Name | Fruit jelly |
| Food Chinese Name | 水果冻 |
| Food Type | Non-processed food |
| References | List of food additives that may be easily abused in food (first batch) |
| FADB-China ID | F0061 |
| Food Image |  |
| Food Name | Peptone |
| Food Chinese Name | 蛋白冻 |
| 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 | 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) |
Potential Illegal Additives
| ID | Structure | Name | Source | PubChem Link |
|---|---|---|---|---|
Salicylate-sodium |
FRCD |
Link |
||
Magnesium salicylate |
DrugBank |
Link |
||
Trisalicylate-choline |
DrugBank |
Link |
||
Sodium Salicylate |
FRCD |
Link |
||
Trolamine salicylate |
ToxCast & Tox21 Chemicals |
Link |
||
Sodium salicylate |
FRCD |
Link |
||
Benzoic acid, 2-hydroxy-, dilithium salt |
HPV EPA Chemicals |
Link |
||
Methyl salicylate |
HPV EPA Chemicals, ToxinDB, T3DB, OpenFoodTox, ToxCast & Tox21 Chemicals |
Link |
||
2,4-Dihydroxybenzoic acid |
FRCD |
Link |
||
Aminosalicylic Acid |
DrugBank, ToxinDB, |
Link |
||
2,4-Dihydroxybenzoic Acid |
FRCD |
Link |
||
2,3-Dihydroxy-Benzoic Acid |
DrugBank |
Link |
||
Mesalazine |
DrugBank, ToxinDB, ToxCast & Tox21 Chemicals |
Link |
||
5-Aminosalicylic acid |
DrugBank, ToxinDB, ToxCast & Tox21 Chemicals |
Link |
||
Gentisic acid |
, ToxinDB |
Link |
||
4-Aminosalicylic acid |
DrugBank, ToxinDB, |
Link |
||
Methyl 2-Hydroxybenzoate |
HPV EPA Chemicals, ToxinDB, T3DB, OpenFoodTox, ToxCast & Tox21 Chemicals |
Link |
||
2-Hydroxybenzaldehyde |
OpenFoodTox, ToxCast & Tox21 Chemicals, HPV EPA Chemicals, ToxinDB, T3DB, OECD HPV Chemicals |
Link |
||
2-Methoxybenzoic Acid |
FRCD |
Link |
||
Salicyl Alcohol |
FRCD |
Link |
||
Methyl 2-hydroxybenzoate |
HPV EPA Chemicals, ToxinDB, T3DB, OpenFoodTox, ToxCast & Tox21 Chemicals |
Link |
||
2,4-DIHYDROXYBENZOIC ACID |
FRCD |
Link |
||
4 - Chlorsalicylsäure |
FRCD |
Link |
||
3-chlorosalicylic acid |
FRCD |
Link |
||
3-bromosalicylic acid |
FRCD |
Link |
||
5-bromosalicylic acid |
FRCD |
Link |
||
Gentisic acid |
, ToxinDB |
Link |
||
2-Hydroxy-3-methylbenzoic acid |
ToxCast & Tox21 Chemicals |
Link |
||
Salicylaldehyde |
OpenFoodTox, ToxCast & Tox21 Chemicals, HPV EPA Chemicals, ToxinDB, T3DB, OECD HPV Chemicals |
Link |
||
Salicyl alcohol |
FRCD |
Link |