Ethyl Salicylate
PubChem CID: 8365
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| Compound Synonyms | Ethyl salicylate, ETHYL 2-HYDROXYBENZOATE, 118-61-6, Sal ethyl, Mesotol, Salotan, Salicylic ether, Ethyl o-hydroxybenzoate, Benzoic acid, 2-hydroxy-, ethyl ester, Salicylic acid, ethyl ester, Salicylic ethyl ester, 2-Hydroxybenzoic acid ethyl ester, o-(Ethoxycarbonyl)phenol, Sal ether, Salicyclic acid, ethyl ester, FEMA No. 2458, NSC 8209, EINECS 204-265-5, MFCD00002215, BRN 0907659, 555U6TZ2MV, DTXSID1021958, AI3-00513, NSC-8209, Benzoic acid, hydroxy-, ethyl ester, 2-ETHOXYCARBONYLPHENOL, ETHYL SALICYLATE [MI], ETHYL SALICYLATE [FCC], DTXCID601958, ETHYL SALICYLATE [FHFI], CHEBI:88839, ETHYL SALICYLATE [MART.], ETHYL SALICYLATE [WHO-DD], 4-10-00-00149 (Beilstein Handbook Reference), NCGC00181161-01, NCGC00181161-02, NCGC00181161-03, 1321-50-2, METHYL SALICYLATE IMPURITY F [EP IMPURITY], ETHYL SALICYLATE (MART.), CAS-118-61-6, METHYL SALICYLATE IMPURITY F (EP IMPURITY), UNII-555U6TZ2MV, Salstan, Ethyl salicyclate, Ethyl ohydroxybenzoate, Ethyl 2hydroxybenzoate, o(Ethoxycarbonyl)phenol, Ethyl salicylate, 99%, 2-hydroxyethylbenzoic acid, Salicylic Acid Ethyl Ester, WLN: QR BVO2, SCHEMBL39622, 2Hydroxybenzoic acid ethyl ester, CHEMBL2251610, FEMA 2458, NSC8209, 2-hydroxy-benzoic acid ethyl ester, Tox21_112764, Tox21_113454, Benzoic acid, 2hydroxy, ethyl ester, Ethyl salicylate, analytical standard, STK397384, AKOS000120529, Tox21_112764_1, DB15576, DS-6424, Ethyl salicylate, >=99%, FCC, FG, CS-0016063, NS00012461, S0011, EN300-16108, D70269, Q408120, SR-01000944712, SR-01000944712-1, Z53833295, F0001-0297, 204-265-5 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Simple phenolic acids |
| Deep Smiles | CCOC=O)cccccc6O |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Description | Present in feijoa fruit, raspberry, tomato, various spirits, red wine, mountain papaya and cape gooseberry. Flavouring agent. Ethyl salicylate is found in many foods, some of which are black elderberry, garden tomato, fruits, and alcoholic beverages. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Benzoic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 156.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q2KJ64 |
| Iupac Name | ethyl 2-hydroxybenzoate |
| Prediction Hob | 1.0 |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.0 |
| Superclass | Benzenoids |
| Subclass | Benzoic acids and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H10O3 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GYCKQBWUSACYIF-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.2222222222222222 |
| Logs | -2.247 |
| Rotatable Bond Count | 3.0 |
| State | Liquid |
| Logd | 2.429 |
| Synonyms | 2-Hydroxybenzoic acid ethyl ester, 2-Hydroxyethylbenzoic acid, Benzoic acid, 2-hydroxy-, ethyl ester, Benzoic acid, hydroxy-, ethyl ester, Ethyl 2-hydroxybenzoate, Ethyl hydroxybenzoate, Ethyl o-hydroxybenzoate, Ethyl salicyclate, Ethyl salicylate, FEMA 2458, Mesotol, Methyl salicylate, O-(ethoxycarbonyl)phenol, Sal ether, Sal ethyl, Salicyclic acid, ethyl ester, Salicylic acid, ethyl ester, Salicylic ether, Salicylic ethyl ester, Salotan, Salstan, Ethyl salicylic acid, Ethyl O-hydroxybenzoate, Methyl 2-hydroxybenzoate, O-(Ethoxycarbonyl)phenol, Ethyl 2-hydroxybenzoic acid, 2-Carboethoxyphenol, 2-Ethoxycarbonylphenol, o-(Ethoxycarbonyl)phenol, o-Hydroxybenzoic acid ethyl ester, ethyl salicylate, ethylsalicylate |
| Substituent Name | Salicylic acid or derivatives, Benzoate ester, Benzylether, Benzoyl, Phenol, Vinylogous acid, Carboxylic acid ester, Monocarboxylic acid or derivatives, Ether, Carboxylic acid derivative, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aromatic homomonocyclic compound |
| Esol Class | Soluble |
| Functional Groups | cC(=O)OC, cO |
| Compound Name | Ethyl Salicylate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 166.063 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 166.063 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 166.17 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -2.9007912 |
| Inchi | InChI=1S/C9H10O3/c1-2-12-9(11)7-5-3-4-6-8(7)10/h3-6,10H,2H2,1H3 |
| Smiles | CCOC(=O)C1=CC=CC=C1O |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | o-Hydroxybenzoic acid esters |
| Np Classifier Superclass | Phenolic acids (C6-C1) |
- 1. Outgoing r'ship
FOUND_INto/from Alstonia Scholaris (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2001.9699714 - 2. Outgoing r'ship
FOUND_INto/from Bursera Graveolens (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2009.9700199 - 3. Outgoing r'ship
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