Molecular Identity
Acetylsalicylate
2-acetyloxybenzoate
PubChem CID: 3434975
Acetylsalicylate is a benzoate that is the conjugate base of acetylsalicylic acid, arising from deprotonation of the carboxy group. It is functionally related to a salicylate. It is a conjugate base of an acetylsalicylic acid.
2D Structure
Properties
C9H7O4-
Molecular Formula
179.15
Molecular Weight
g/mol
179.0344
Exact Mass
Da
1.8
XLogP
Drug-like (Lipinski: < 5)
66.4
TPSA
Good oral absorption (< 140 A²)
0
H-Bond Donors
4
H-Bond Acceptors
206
Complexity
SMILES
Canonical SMILES
SMILES: Synonyms(11)
AcetylsalicylateCHEBI:13719RefChem:5525112-acetyloxybenzoate2-(acetyloxy)benzoateo-AcetoxybenzoateBSYNRYMUTXBXSQ-UHFFFAOYSA-MDTXSID8012874655054-56-8Benzoic acid, 2-(acetyloxy)-, ion(1-)Q27108970
Data from PubChem (NCBI)
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Drug Network
Trials and conditions connected to Acetylsalicylate
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