Picric acid

Identification

Name
Picric acid
Accession Number
DB03651  (EXPT03078)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
  • Picricum acidum
  • Trinitrophenol
Categories
UNII
A49OS0F91S
CAS number
88-89-1
Weight
Average: 229.1039
Monoisotopic: 228.997099465
Chemical Formula
C6H3N3O7
InChI Key
OXNIZHLAWKMVMX-UHFFFAOYSA-N
InChI
InChI=1S/C6H3N3O7/c10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1-2,10H
IUPAC Name
2,4,6-trinitrophenol
SMILES
OC1=C(C=C(C=C1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UPentaerythritol tetranitrate reductaseNot AvailableEnterobacter cloacae
Absorption
Not Available
Volume of distribution
Not Available
Protein binding
Not Available
Metabolism
Not Available
Route of elimination
Not Available
Half life
Not Available
Clearance
Not Available
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
6954
PubChem Substance
46508822
ChemSpider
6688
BindingDB
34612
ChEBI
46149
ChEMBL
CHEMBL108541
HET
TNF
PDB Entries
1gvs / 1vyp / 1vyr / 1vys / 4jew / 4jex / 5k1u / 5k1w

Clinical Trials

Clinical Trials
Not Available

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.194 mg/mLALOGPS
logP1.83ALOGPS
logP1.49ChemAxon
logS-3.1ALOGPS
pKa (Strongest Acidic)1.35ChemAxon
pKa (Strongest Basic)-8.5ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area157.69 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity50.01 m3·mol-1ChemAxon
Polarizability16.81 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9151
Blood Brain Barrier+0.624
Caco-2 permeable-0.5066
P-glycoprotein substrateNon-substrate0.8481
P-glycoprotein inhibitor INon-inhibitor0.8236
P-glycoprotein inhibitor IINon-inhibitor0.9634
Renal organic cation transporterNon-inhibitor0.9235
CYP450 2C9 substrateNon-substrate0.7366
CYP450 2D6 substrateNon-substrate0.8541
CYP450 3A4 substrateNon-substrate0.5572
CYP450 1A2 substrateNon-inhibitor0.5154
CYP450 2C9 inhibitorInhibitor0.5678
CYP450 2D6 inhibitorNon-inhibitor0.9346
CYP450 2C19 inhibitorNon-inhibitor0.8584
CYP450 3A4 inhibitorNon-inhibitor0.9304
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8322
Ames testNon AMES toxic0.6697
CarcinogenicityNon-carcinogens0.5981
BiodegradationNot ready biodegradable0.8217
Rat acute toxicity3.4118 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.7701
hERG inhibition (predictor II)Non-inhibitor0.9483
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This compound belongs to the class of organic compounds known as nitrophenols. These are compounds containing a nitrophenol moiety, which consists of a benzene ring bearing both a hydroxyl group and a nitro group on two different ring carbon atoms.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Phenols
Sub Class
Nitrophenols
Direct Parent
Nitrophenols
Alternative Parents
Nitrobenzenes / Nitroaromatic compounds / Propargyl-type 1,3-dipolar organic compounds / Organic oxoazanium compounds / Organopnictogen compounds / Organooxygen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives
Substituents
Nitrophenol / Nitrobenzene / Nitroaromatic compound / Monocyclic benzene moiety / C-nitro compound / Organic nitro compound / Organic oxoazanium / Allyl-type 1,3-dipolar organic compound / Propargyl-type 1,3-dipolar organic compound / Organic 1,3-dipolar compound
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
C-nitro compound (CHEBI:46149)

Targets

Kind
Protein
Organism
Enterobacter cloacae
Pharmacological action
Unknown
General Function
Oxidoreductase activity
Specific Function
Not Available
Gene Name
onr
Uniprot ID
P71278
Uniprot Name
Pentaerythritol tetranitrate reductase
Molecular Weight
39488.93 Da

Drug created on June 13, 2005 07:24 / Updated on October 02, 2017 05:25