Molecular Identity
4-Nitrophenol
4-nitrophenol
PubChem CID: 980
4-nitrophenol is a member of the class of 4-nitrophenols that is phenol in which the hydrogen that is para to the hydroxy group has been replaced by a nitro group. It has a role as a mouse metabolite and a human xenobiotic metabolite. It is a conjugate acid of a 4-nitrophenolate.
2D Structure
Properties
C6H5NO3
Molecular Formula
139.11
Molecular Weight
g/mol
139.0269
Exact Mass
Da
1.9
XLogP
Drug-like (Lipinski: < 5)
66.1
TPSA
Good oral absorption (< 140 A²)
1
H-Bond Donors
3
H-Bond Acceptors
123
Complexity
SMILES
Canonical SMILES
SMILES: C1=CC(=CC=C1[N+](=O)[O-])OIsomeric SMILES
SMILES: C1=CC(=CC=C1[N+](=O)[O-])OSynonyms(20)
4-Nitrophenolp-nitrophenol100-02-7Phenol, 4-nitro-ParanitrophenolNiphen4-Hydroxynitrobenzenep-Hydroxynitrobenzenepara-nitrophenolPhenol, p-nitro-ParanitrofenolParanitrofenolo4-NitrofenolNCI-C559921-Hydroxy-4-nitrobenzene
Data from PubChem (NCBI)
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Drug Network
Trials and conditions connected to 4-Nitrophenol
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