Identification
NamePicric acid
Accession NumberDB03651  (EXPT03078)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
Synonyms
Picricum acidum
Trinitrophenol
External IDs Not Available
Product Ingredients Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
Categories
UNIIA49OS0F91S
CAS number88-89-1
WeightAverage: 229.1039
Monoisotopic: 228.997099465
Chemical FormulaC6H3N3O7
InChI KeyOXNIZHLAWKMVMX-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
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Pentaerythritol tetranitrate reductaseProteinunknownNot AvailableEnterobacter cloacaeP71278 details
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
Pharmacogenomic Effects/ADRs Not Available
Interactions
Drug Interactions Not Available
Food InteractionsNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Clinical Trials
Clinical Trials Not Available
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot 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 FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
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
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, NegativeNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, NegativeNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, NegativeNot Available
Taxonomy
DescriptionThis 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.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenols
Sub ClassNitrophenols
Direct ParentNitrophenols
Alternative ParentsNitrobenzenes / Nitroaromatic compounds / Propargyl-type 1,3-dipolar organic compounds / Organic oxoazanium compounds / Organopnictogen compounds / Organooxygen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives
SubstituentsNitrophenol / 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 FrameworkAromatic homomonocyclic compounds
External DescriptorsC-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
Molecular Weight:
39488.93 Da
Drug created on June 13, 2005 07:24 / Updated on June 22, 2017 13:28