2,4,6-Trinitrophenol

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as nitrophenols and derivatives. 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.

Nitrophenols and derivatives

Organic compounds

Benzenoids

Benzene and substituted derivatives

Phenols and derivatives

Calculated Property

kind Value Source
logP 1.83 ALOGPS
logS -3.1 ALOGPS
Water Solubility 1.94e-01 g/l ALOGPS
logP 1.49 ChemAxon
IUPAC Name 2,4,6-trinitrophenol ChemAxon
Traditional IUPAC Name picric acid ChemAxon
Molecular Weight 229.1039 ChemAxon
Monoisotopic Weight 228.997099465 ChemAxon
SMILES OC1=C(C=C(C=C1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O ChemAxon
Molecular Formula C6H3N3O7 ChemAxon
InChI InChI=1S/C6H3N3O7/c10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1-2,10H ChemAxon
InChIKey InChIKey=OXNIZHLAWKMVMX-UHFFFAOYSA-N ChemAxon
Polar Surface Area (PSA) 157.69 ChemAxon
Refractivity 50.01 ChemAxon
Polarizability 16.81 ChemAxon
Rotatable Bond Count 3 ChemAxon
H Bond Acceptor Count 7 ChemAxon
H Bond Donor Count 1 ChemAxon
pKa (strongest acidic) 1.35 ChemAxon
pKa (strongest basic) -8.5 ChemAxon
Physiological Charge -1 ChemAxon
Number of Rings 1 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 0 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • Pentaerythritol tetranitrate reductase : in Enterobacter cloacae