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Identification
Name2,4,6-Trinitrophenol
Accession NumberDB03651  (EXPT03078)
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 229.1039
Monoisotopic: 228.997099465
Chemical FormulaC6H3N3O7
InChI KeyInChIKey=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
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassBenzenoids
ClassBenzene and Substituted Derivatives
SubclassPhenols and Derivatives
Direct parentNitrophenols and Derivatives
Alternative parentsNitrobenzenes; Aminophenols; Nitronic Acids; Nitro Compounds; Organic Oxoazanium Compounds; Enols; Polyamines
Substituentsaminophenol; nitronic acid; nitro compound; polyamine; organic oxoazanium; enol; organonitrogen compound; amine
Classification descriptionThis compound belongs to the nitrophenols and derivatives. These are compounds containing a nitrophenol moiety, which consists of a benzene ring bearing both an hydroxyl group and a nitro group on two different ring carbon atoms.
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
Metabolism
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
Predicted ADMET features
Property Value Probability
Human Intestinal Absorption + 0.9151
Blood Brain Barrier + 0.624
Caco-2 permeable - 0.5066
P-glycoprotein substrate Non-substrate 0.8481
P-glycoprotein inhibitor I Non-inhibitor 0.8236
P-glycoprotein inhibitor II Non-inhibitor 0.9634
Renal organic cation transporter Non-inhibitor 0.9235
CYP450 2C9 substrate Non-substrate 0.7366
CYP450 2D6 substrate Non-substrate 0.8541
CYP450 3A4 substrate Non-substrate 0.5572
CYP450 1A2 substrate Non-inhibitor 0.5154
CYP450 2C9 substrate Inhibitor 0.5678
CYP450 2D6 substrate Non-inhibitor 0.9346
CYP450 2C19 substrate Non-inhibitor 0.8584
CYP450 3A4 substrate Non-inhibitor 0.9304
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8322
Ames test Non AMES toxic 0.6697
Carcinogenicity Non-carcinogens 0.5981
Biodegradation Not ready biodegradable 0.8217
Rat acute toxicity 3.4118 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.7701
hERG inhibition (predictor II) Non-inhibitor 0.9483
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility1.94e-01 g/lALOGPS
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 area157.69ChemAxon
rotatable bond count3ChemAxon
refractivity50.01ChemAxon
polarizability16.81ChemAxon
number of rings1ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterNoChemAxon
Veber's ruleNoChemAxon
MDDR-like ruleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound6954
PubChem Substance46508822
ChEBI46149
ChEMBL
HETTNF
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

1. Pentaerythritol tetranitrate reductase

Kind: protein

Organism: Enterobacter cloacae

Pharmacological action: unknown

Components

Name UniProt ID Details
Pentaerythritol tetranitrate reductase P71278 Details
Comments
Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:22