Methyl acetylsalicylate

Details

• Internal ID: 7c84467e-be6c-49eb-a616-e70f1d5e14f5
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Salicylic acid and derivatives > Acylsalicylic acids and derivatives
• IUPAC Name: methyl 2-acetyloxybenzoate
• SMILES (Canonical): CC(=O)OC1=CC=CC=C1C(=O)OC
• SMILES (Isomeric): CC(=O)OC1=CC=CC=C1C(=O)OC
• InChI: InChI=1S/C10H10O4/c1-7(11)14-9-6-4-3-5-8(9)10(12)13-2/h3-6H,1-2H3
• InChI Key: ONWPLBKWMAUFGZ-UHFFFAOYSA-N
• Popularity: 13 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₀O₄
• Molecular Weight: 194.18 g/mol
• Exact Mass: 194.05790880 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 1.50

Synonyms

• Methyl aspirin
• Methyl acetylsalicylic acid
• RefChem:817989
• Methyl acetylsalicylate
• 580-02-9
• Methyl 2-Acetoxybenzoate
• Methylrhodine
• Methyl o-acetoxybenzoate
• Aspirin methyl ester
• Methyl O-acetylsalicylate
• Methyl rhodin
• methyl 2-acetyloxybenzoate
• Salicylic acid acetate, methyl ester
• Benzoic acid, 2-(acetyloxy)-, methyl ester
• MFCD00014978
• Methyl 2-(acetyloxy)benzoate
• NSC 403847
• 7FX481V180
• NSC-403847
• 2-(methoxycarbonyl)phenyl acetate
• Methylacetylsalicylate
• UNII-7FX481V180
• 2-Acetoxybenzoic Acid Methyl Ester
• EINECS 209-450-4
• Aspirin Impurity 16
• Aspirin, Methyl ester
• AI3-02356
• O-Acetyl methyl salicylate
• Acetylsalicylsauremethylester
• CHEMBL163148
• orb1297030
• SCHEMBL1162463
• SCHEMBL4286291
• SCHEMBL4294652
• SCHEMBL4641529
• SCHEMBL7469630
• SCHEMBL7955155
• Methyl 2-(acetyloxy)benzoate #
• SCHEMBL30941613
• DTXSID20206724
• 2-Acetoxy-benzoic acid methyl ester
• METHYL ACETYLSALICYLATE [MI]
• NSC403847
• SBB007836
• Salicylic acid, methyl ester, acetate
• AKOS006227738
• HY-W209628
• AS-58237
• SY107972
• DB-255269
• A0114
• CS-0272202
• NS00033831
• ST50828055
• 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

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	92.45%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.74%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.12%	91.11%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	89.83%	95.50%
CHEMBL2535	P11166	Glucose transporter	88.75%	98.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.50%	86.33%
CHEMBL2321614	Q9NPC2	Potassium channel subfamily K member 9	84.57%	80.00%
CHEMBL4179	P45984	c-Jun N-terminal kinase 2	82.86%	90.75%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	81.26%	81.11%

Plants that contains it

• Syzygium aromaticum

Cross-Links

• PubChem: 68484
• NPASS: NPC230951
• ChEMBL: CHEMBL163148