Molecular Identity
Diclofenac
2-[2-(2,6-dichloroanilino)phenyl]acetic acid
PubChem CID: 3033
Diclofenac is a monocarboxylic acid consisting of phenylacetic acid having a (2,6-dichlorophenyl)amino group at the 2-position. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, an antipyretic, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor, a xenobiotic, an environmental contaminant and a drug allergen. It is a dichlorobenzene, a monocarboxylic acid, an amino acid, an aromatic amine and a secondary amino compound. It is functionally related to a phenylacetic acid and a diphenylamine. It is a conjugate acid of a diclofenac(1-).
2D Structure
Properties
C14H11Cl2NO2
Molecular Formula
296.10
Molecular Weight
g/mol
295.0167
Exact Mass
Da
4.4
XLogP
Drug-like (Lipinski: < 5)
49.3
TPSA
Good oral absorption (< 140 A²)
2
H-Bond Donors
3
H-Bond Acceptors
304
Complexity
SMILES
Canonical SMILES
SMILES: C1=CC=C(C(=C1)CC(=O)O)NC2=C(C=CC=C2Cl)ClIsomeric SMILES
SMILES: C1=CC=C(C(=C1)CC(=O)O)NC2=C(C=CC=C2Cl)ClSynonyms(20)
diclofenac15307-86-5Diclofenac acid2-(2-((2,6-Dichlorophenyl)amino)phenyl)acetic acidDiclofenac free acidDiclofenacoDiclophenacDiclofenacumZorvolexBenzeneacetic acid, 2-[(2,6-dichlorophenyl)amino]-2-{2-[(2,6-dichlorophenyl)amino]phenyl}acetic acidAllvoranDTXSID6022923CHEBI:47381Benzeneacetic acid, 2-((2,6-dichlorophenyl)amino)-
Data from PubChem (NCBI)
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Drug Network
Trials and conditions connected to Diclofenac
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