Methyl O-acetylsalicylate
PubChem CID: 68484
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| Compound Synonyms | Methyl acetylsalicylate, 580-02-9, Methyl 2-Acetoxybenzoate, Acetylsalicylic acid methyl ester, Methylrhodine, Methyl o-acetoxybenzoate, Methyl aspirin, Aspirin methyl ester, Methyl O-acetylsalicylate, Methyl rhodin, methyl 2-acetyloxybenzoate, Salicylic acid acetate, methyl ester, Benzoic acid, 2-(acetyloxy)-, methyl ester, NSC 403847, Methyl 2-(acetyloxy)benzoate, 7FX481V180, NSC-403847, Methylacetylsalicylate, Methyl acetylsalicylic acid, UNII-7FX481V180, 2-Acetoxybenzoic Acid Methyl Ester, EINECS 209-450-4, MFCD00014978, Aspirin, Methyl ester, AI3-02356, O-Acetyl methyl salicylate, Acetylsalicylsauremethylester, CHEMBL163148, SCHEMBL1162463, Methyl 2-(acetyloxy)benzoate #, DTXSID20206724, 2-Acetoxy-benzoic acid methyl ester, METHYL ACETYLSALICYLATE [MI], NSC403847, Salicylic acid, methyl ester, acetate, AKOS006227738, HY-W209628, AS-58237, DB-255269, A0114, CS-0272202, NS00033831, E78191, EN300-7465515, AK-087/42191369, Q27268210, InChI=1/C10H10O4/c1-7(11)14-9-6-4-3-5-8(9)10(12)13-2/h3-6H,1-2H |
|---|---|
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 14.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 224.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 2-acetyloxybenzoate |
| Prediction Hob | 1.0 |
| Xlogp | 1.5 |
| Molecular Formula | C10H10O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ONWPLBKWMAUFGZ-UHFFFAOYSA-N |
| Fcsp3 | 0.2 |
| Logs | -1.992 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.017 |
| Compound Name | Methyl O-acetylsalicylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 194.058 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 194.058 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 194.18 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.0168960571428567 |
| Inchi | InChI=1S/C10H10O4/c1-7(11)14-9-6-4-3-5-8(9)10(12)13-2/h3-6H,1-2H3 |
| Smiles | CC(=O)OC1=CC=CC=C1C(=O)OC |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Syzygium Aromaticum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all