Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB03651"
| Predicate | Value (sorted: default) |
|---|---|
| rdfs:label |
"2,4,6-Trinitrophenol"
|
| rdf:type | |
| drugbank:description |
"
experimental
This 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.
Nitrophenols and Derivatives
Organic Compounds
Benzenoids
Benzene and Substituted Derivatives
Phenols and Derivatives
Nitrobenzenes
Aminophenols
Nitronic Acids
Nitro Compounds
Organic Oxoazanium Compounds
Enols
Polyamines
aminophenol
nitronic acid
nitro compound
polyamine
organic oxoazanium
enol
organonitrogen compound
amine
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
2,4,6-trinitrophenol
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
true
ChemAxon
ChEBI
46149
PubChem Compound
6954
PubChem Substance
46508822
PDB
TNF
BE0002499
Pentaerythritol tetranitrate reductase
Enterobacter cloacae
unknown
Pentaerythritol tetranitrate reductase
Involved in FMN binding
onr
None
6.06
39490.0
Enterobacter cloacae
GenBank Gene Database
U68759
UniProtKB
P71278
UniProt Accession
P71278_ENTCL
>Pentaerythritol tetranitrate reductase
MSAEKLFTPLKVGAVTAPNRVFMAPLTRLRSIEPGDIPTPLMGEYYRQRASAGLIISEAT
QISAQAKGYAGAPGLHSPEQIAAWKKITAGVHAEDGRIAVQLWHTGRISHSSIQPGGQAP
VSASALNANTRTSLRDENGNAIRVDTTTPRALELDEIPGIVNDFRQAVANAREAGFDLVE
LHSAHGYLLHQFLSPSSNQRTDQYGGSVENRARLVLEVVDAVCNEWSADRIGIRVSPIGT
FQNVDNGPNEEADALYLIEELAKRGIAYLHMSETDLAGGKPYSEAFRQKVRERFHGVIIG
AGAYTAEKAEDLIGKGLIDAVAFGRDYIANPDLVARLQKKAELNPQRPESFYGGGAEGYT
DYPSL
>1098 bp
ATGTCCGCTGAAAAGCTGTTTACCCCACTGAAAGTGGGTGCCGTTACTGCCCCAAACCGC
GTGTTTATGGCCCCACTTACCCGTCTGCGCAGCATCGAGCCGGGCGATATCCCAACGCCA
TTGATGGGTGAGTATTACCGCCAGCGCGCCAGCGCGGGCCTGATTATCTCCGAAGCCACG
CAGATTTCTGCTCAGGCAAAAGGCTACGCCGGTGCACCGGGTCTGCACAGCCCGGAACAG
ATCGCCGCGTGGAAAAAAATCACCGCAGGCGTGCATGCTGAAGATGGCCGTATTGCGGTT
CAGCTGTGGCACACCGGTCGTATCTCACACAGCAGCATCCAGCCTGGCGGTCAGGCGCCG
GTTTCTGCCTCTGCCCTGAACGCCAATACCCGCACTTCCCTGCGCGATGAAAACGGTAAT
GCGATCCGCGTCGACACCACCACGCCACGCGCGCTGGAGCTGGACGAGATCCCGGGTATC
GTGAATGATTTCCGTCAGGCCGTCGCCAACGCCCGGGAAGCGGGCTTCGACCTGGTTGAG
CTTCACTCTGCGCACGGTTACCTGCTGCATCAGTTCCTGTCCCCGTCTTCCAACCAGCGT
ACCGACCAGTACGGCGGCAGCGTTGAAAACCGCGCGCGTCTGGTGCTTGAAGTGGTGGAT
GCTGTCTGTAATGAGTGGAGCGCAGACCGCATTGGTATTCGTGTCTCCCCGATCGGTACT
TTCCAGAACGTCGACAACGGTCCGAACGAAGAAGCAGACGCGCTGTATCTGATTGAAGAG
CTGGCGAAACGCGGTATCGCCTATCTGCACATGTCCGAGACGGACTTGGCAGGCGGCAAG
CCTTACAGTGAAGCCTTCCGTCAGAAAGTGCGCGAGCGCTTCCACGGCGTGATTATCGGG
GCGGGTGCGTATACGGCAGAAAAAGCCGAGGATTTGATCGGTAAAGGCCTGATCGACGCC
GTGGCCTTTGGCCGTGACTACATTGCTAACCCGGATCTGGTTGCCCGTTTGCAGAAAAAA
GCCGAACTGAACCCGCAGCGTCCTGAAAGCTTCTATGGCGGCGGCGCGGAAGGTTATACC
GACTACCCTTCACTGTAA
PF00724
Oxidored_FMN
function
catalytic activity
function
oxidoreductase activity
process
electron transport
process
physiological process
process
metabolism
process
cellular metabolism
process
generation of precursor metabolites and energy
"
|
| owl:sameAs |
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines2/drugbank_small.nt
The resource does not appear as an object