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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL108541
CHEMBL108541
Compound Name TRINITROPHENOL
ChEMBL Synonyms PICRIC ACID | Trinitrophenol
Max Phase 0
Trade Names
Molecular Formula C6H3N3O7

Additional synonyms for CHEMBL108541 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Oc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
Standard InChI InChI=1S/C6H3N3O7/c10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/ ...
Download InChI
Standard InChI Key OXNIZHLAWKMVMX-UHFFFAOYSA-N

Alternate Forms of Compound in ChEMBL


CHEMBL108541

Molecule Features

CHEMBL108541 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

Number of clinical trials registered at clinicaltrials.gov
Number of reviews at The Cochrane Collaboration
Number of entries at British National Formulary

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL108541. A 1uM and 10 uM cut-off have been applied to ChEMBL bioactivity data used to generate the respective models and the yellow coloured rows correspond to genuine predictions, i.e. targets not included in the original training set for this compound.


1uM


ChEMBL_ID Target Name Organism Score
CHEMBL4116 Alcohol dehydrogenase class III Homo sapiens 1.000
CHEMBL2802 Microbial collagenase Clostridium perfringens (strain 13 / Type A) 1.000
CHEMBL330 Glutamate (NMDA) receptor subunit zeta 1 Rattus norvegicus 1.000
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 1.000
CHEMBL2830 Voltage-gated L-type calcium channel alpha-1C subunit Oryctolagus cuniculus 1.000
CHEMBL4132 Voltage-gated L-type calcium channel alpha-1D subunit Rattus norvegicus 1.000
CHEMBL6152 Alpha-synuclein Homo sapiens 1.000
CHEMBL6110 Thioredoxin glutathione reductase Schistosoma mansoni 0.999
CHEMBL2622 Aldose reductase Rattus norvegicus 0.999
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.998
CHEMBL4421 HM74 nicotinic acid GPCR Homo sapiens 0.998
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.998
CHEMBL2498 PI3-kinase p110-alpha subunit Bos taurus 0.997
CHEMBL2331 Phenylethanolamine N-methyltransferase Bos taurus 0.997
CHEMBL3687 Arachidonate 12-lipoxygenase Homo sapiens 0.996
CHEMBL1287622 Lethal(3)malignant brain tumor-like protein 1 Homo sapiens 0.996
CHEMBL3072 Androgen Receptor Rattus norvegicus 0.994
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.993
CHEMBL5774 Monoglyceride lipase Mus musculus 0.991
CHEMBL4588 Matrix metalloproteinase 8 Homo sapiens 0.989



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL2372 Catechol O-methyltransferase Rattus norvegicus 1.000
CHEMBL2802 Microbial collagenase Clostridium perfringens (strain 13 / Type A) 1.000
CHEMBL4361 Induced myeloid leukemia cell differentiation protein Mcl-1 Homo sapiens 1.000
CHEMBL3475 Plasminogen activator inhibitor-1 Homo sapiens 1.000
CHEMBL4116 Alcohol dehydrogenase class III Homo sapiens 1.000
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 1.000
CHEMBL330 Glutamate (NMDA) receptor subunit zeta 1 Rattus norvegicus 1.000
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 1.000
CHEMBL3735 Vascular cell adhesion protein 1 Homo sapiens 0.998
CHEMBL6152 Alpha-synuclein Homo sapiens 0.998
CHEMBL1293267 G-protein coupled receptor 35 Homo sapiens 0.997
CHEMBL5847 Aldo-keto reductase family 1 member C2 Homo sapiens 0.997
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.995
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.995
CHEMBL6110 Thioredoxin glutathione reductase Schistosoma mansoni 0.995
CHEMBL5514 Huntingtin Homo sapiens 0.995
CHEMBL4304 Calcium-activated potassium channel subunit alpha-1 Homo sapiens 0.994
CHEMBL2758 Mannose-6-phosphate isomerase Homo sapiens 0.992
CHEMBL2830 Voltage-gated L-type calcium channel alpha-1C subunit Oryctolagus cuniculus 0.991
CHEMBL2622 Aldose reductase Rattus norvegicus 0.988

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
229.1 228.9971 1.27 3 157.69 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 1 0 10 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
.62 - 1.68 -1.47 1 16 0.6

Structural Alerts

There are 8 structural alerts for CHEMBL108541. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:OXNIZHLAWKMVMX-UHFFFAOYSA-N
Wikipedia Picric_acid

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL108541



ACToR 189195-39-9 88-89-1
Atlas TNF
BindingDB 34612
ChEBI 46149
DrugBank DB03651
eMolecules 487621
EPA CompTox Dashboard DTXSID4025909
FDA SRS A49OS0F91S
IBM Patent System 9EB4BB222CE1A181B96A924966C57C14
Mcule MCULE-8917344355
MolPort MolPort-001-783-850
NMRShiftDB 10015990
PDBe TNF
PubChem 6954
PubChem: Thomson Pharma 14843796
SureChEMBL SCHEMBL8745

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/OXNIZHLAWKMVMX-UHFFFAOYSA-N spacer
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