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name Structure Reference Source Properties Activities Metabolism

Paraoxon

AlkaPlorer ID: AK321772

Synonym: None

IUPAC Name: diethyl (4-nitrophenyl) phosphate

Structure

SMILES: CCOP(=O)(OCC)OC1=CC=C([N+](=O)[O-])C=C1

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InChI: InChI=1S/C10H14NO6P/c1-3-15-18(14,16-4-2)17-10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3

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InChIKey: WYMSBXTXOHUIGT-UHFFFAOYSA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain
Mus musculus Mus Muridae Rodentia Mammalia Chordata Metazoa Eukaryota

Properties Information

Molecule Weight: 275.197

TPSA？: 87.9

MolLogP？: 3.154700000000002

Number of H-Donors: 0

Number of H-Acceptors: 6

RingCount: 1

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Alteromonas sp. Organophosphorus acid anhydrolase-2 k cat 1.8 s-1 10.1016/s0960-894x(00)00213-4
Alteromonas sp. Organophosphorus acid anhydrolase-2 k cat/Km 280.0 M-1 s-1 10.1016/s0960-894x(00)00213-4
Alteromonas sp. Organophosphorus acid anhydrolase-2 Km 7600000.0 nM 10.1016/s0960-894x(00)00213-4
Alteromonas sp. Organophosphorus acid anhydrolase-2 Ratio nan None 10.1016/s0960-894x(00)00213-4
Drosophila melanogaster Muscarinic acetylcholine receptor DM1 Inhibition 0.0 % 10.1021/jf0631934
Drosophila melanogaster Muscarinic acetylcholine receptor DM1 Inhibition 13.0 % 10.1021/jf0631934
Drosophila melanogaster Muscarinic acetylcholine receptor DM1 Ki 100000.0 nM 10.1021/jf0631934
Electrophorus electricus Acetylcholinesterase Inhibition 100.0 % 10.1016/j.bmc.2009.11.052
Electrophorus electricus Acetylcholinesterase Kd 170000.0 nM 10.1016/j.bmc.2017.03.058
Electrophorus electricus Acetylcholinesterase Ki 1.96 10'6/M/min 10.1016/j.bmcl.2013.02.010
Electrophorus electricus Acetylcholinesterase Ki 3.0 10'5/M/min 10.1016/j.bmcl.2009.12.007
Homo sapiens Acetylcholinesterase IC50 10.0 nM 10.1016/j.bmc.2017.03.058
Homo sapiens Acetylcholinesterase Inhibition 100.0 % 10.1016/j.bmc.2009.11.052
Homo sapiens Acetylcholinesterase Ki nan None 10.1016/j.bmcl.2013.02.010
Homo sapiens Acetylcholinesterase Ratio 9.5 10'5/M/min 10.1016/j.bmc.2017.03.058
Homo sapiens Androgen Receptor Potency 50118.7 nM None
Homo sapiens Bile acid receptor FXR Potency 28183.8 nM None
Homo sapiens Butyrylcholinesterase IC50 7.0 nM 10.1016/j.bmc.2017.03.058
Homo sapiens Carbonic anhydrase I IC50 338.0 nM 10.1016/j.bmcl.2010.08.110
Homo sapiens Carbonic anhydrase I Kcat/Km 3893.0 /M/s 10.1016/j.bmcl.2010.08.110
Homo sapiens Carbonic anhydrase I Km 1683000.0 nM 10.1016/j.bmcl.2010.08.110
Homo sapiens Carbonic anhydrase II IC50 59.0 nM 10.1016/j.bmcl.2010.08.110
Homo sapiens Carbonic anhydrase II Kcat/Km 4474.9 /M/s 10.1016/j.bmcl.2010.08.110
Homo sapiens Carbonic anhydrase II Km 1645000.0 nM 10.1016/j.bmcl.2010.08.110
Homo sapiens Cellular tumor antigen p53 Potency 22387.2 nM None
Homo sapiens Nuclear factor erythroid 2-related factor 2 Potency 38570.8 nM None
Homo sapiens Peroxisome proliferator-activated receptor gamma Potency 28183.8 nM None
Homo sapiens Peroxisome proliferator-activated receptor gamma Potency 39810.7 nM None
Homo sapiens Retinoid X receptor alpha Potency 1.8 nM None
Homo sapiens Serum paraoxonase/arylesterase 1 IC50 nan nM 10.1016/s0960-894x(03)00290-7
Leptinotarsa decemlineata Acetylcholinesterase Activity 20.0 % 10.1016/s0968-0896(01)00326-1
Leptinotarsa decemlineata Acetylcholinesterase Inhibition 50.0 % 10.1016/s0968-0896(01)00326-1
Leptinotarsa decemlineata Acetylcholinesterase Inhibition 100.0 % 10.1016/s0968-0896(01)00326-1
Mus musculus Acetylcholinesterase IC50 13.0 nM 10.1038/nchembio.86
Mus musculus Acetylcholinesterase Ki 4.0 10'5/M/min 10.1016/j.bmcl.2009.12.007
Mus musculus Anandamide amidohydrolase IC50 540.0 nM 10.1016/j.bmcl.2008.08.007
Mus musculus Anandamide amidohydrolase IC50 5900.0 nM 10.1038/nchembio.86
Mus musculus Cannabinoid CB1 receptor IC50 1200.0 nM 10.1016/j.bmcl.2008.08.007
Mus musculus Carbonic anhydrase XIII IC50 1021.0 nM 10.1016/j.bmcl.2010.08.110
Mus musculus Carbonic anhydrase XIII Kcat/Km 2681.6 /M/s 10.1016/j.bmcl.2010.08.110
Mus musculus Carbonic anhydrase XIII Km 2202000.0 nM 10.1016/j.bmcl.2010.08.110
Mus musculus Monoglyceride lipase IC50 1200.0 nM 10.1038/nchembio.86
Mus musculus Monoglyceride lipase IC50 2300.0 nM 10.1016/j.bmcl.2008.08.007
Nephotettix cincticeps Nephotettix cincticeps LC80 100.0 ppm 10.1016/s0968-0896(01)00326-1
Nilaparvata lugens Nilaparvata lugens LC80 10.0 ppm 10.1016/s0968-0896(01)00326-1
Rattus norvegicus Acetylcholinesterase Ki 1.58 10'8/M/min 10.1016/j.bmcl.2013.02.010
Rattus norvegicus Acetylcholinesterase Ki 3.39 10'7/M/min 10.1016/j.bmcl.2013.02.010
Rattus norvegicus Rattus norvegicus LD50 0.36 mg.kg-1 10.1021/jm00399a012
Schizaphis graminum Acetylcholinesterase Ki 0.72 /M/min 10.1021/jf000548p
Schizaphis graminum Acetylcholinesterase Ki 0.81 /M/min 10.1021/jf000548p
Schizaphis graminum Acetylcholinesterase Ki 1.42 /M/min 10.1021/jf000548p
Schizaphis graminum Acetylcholinesterase Ratio 1.8 None 10.1021/jf000548p
Schizaphis graminum Acetylcholinesterase Ratio 2.0 None 10.1021/jf000548p
None ADMET T1/2 24.33 hr 10.1016/s0960-894x(03)00290-7
None Molecular identity unknown Potency 50118.7 nM None
None No relevant target LogP 1.64 None 10.1021/jm00371a017
None No relevant target pKa 8.5 None 10.1021/jm00399a012
None Unchecked LogP 2.11 None 10.1021/acs.jmedchem.2c00658

Metabolism Information

AKRT ID Reaction Reaction Link ID
AKRT009758 CCOP(=O)(OCC)Oc1ccc([N+](=O)[O-])cc1>>CCOP(=O)(O)OCC enzymemap_51233
AKRT009759 CCOP(=O)(OCC)Oc1ccc([N+](=O)[O-])cc1>>CCOP(=O)(O)OCC.O=[N+]([O-])c1ccc(O)cc1 None
AKRT009760 CCOP(=O)(OCC)Oc1ccc([N+](=O)[O-])cc1>>O=[N+]([O-])c1ccc(O)cc1 enzymemap_51233