Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB07418"

Predicate	Value (sorted: default)
rdfs:label	"bis(4-nitrophenyl) hydrogen phosphate"
rdf:type	drugbank:drugs
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 Organophosphate Esters Organic Phosphoric Acids Nitro Compounds Nitronic Acids Organic Oxoazanium Compounds Polyamines phosphoric acid ester organic phosphate nitronic acid nitro compound polyamine organic oxoazanium organonitrogen compound amine logP 2.08 ALOGPS logS -4.5 ALOGPS Water Solubility 1.16e-02 g/l ALOGPS logP 2.93 ChemAxon IUPAC Name bis(4-nitrophenoxy)phosphinic acid ChemAxon Traditional IUPAC Name bis(4-nitrophenoxy)phosphinic acid ChemAxon Molecular Weight 340.1822 ChemAxon Monoisotopic Weight 340.009651786 ChemAxon SMILES OP(=O)(OC1=CC=C(C=C1)[N+]([O-])=O)OC1=CC=C(C=C1)[N+]([O-])=O ChemAxon Molecular Formula C12H9N2O8P ChemAxon InChI InChI=1S/C12H9N2O8P/c15-13(16)9-1-5-11(6-2-9)21-23(19,20)22-12-7-3-10(4-8-12)14(17)18/h1-8H,(H,19,20) ChemAxon InChIKey InChIKey=MHSVUSZEHNVFKW-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 147.4 ChemAxon Refractivity 77.82 ChemAxon Polarizability 27.79 ChemAxon Rotatable Bond Count 6 ChemAxon H Bond Acceptor Count 6 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 0.85 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 255 PubChem Substance 99443889 ChemSpider 250 PDB B4N BE0003865 Uncharacterized protein PA1000 Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG 12228) # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Uncharacterized protein PA1000 Involved in hydrolase activity PA1000 None 5.25 34305.9 Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG 12228) GenBank Gene Database M33810 GenBank Protein Database 1196759 UniProtKB P20581 UniProt Accession Y1000_PSEAE >Uncharacterized protein PA1000 MLRLSAPGQLDDDLCLLGDVQVPVFLLRLGEASWALVEGGISRDAELVWADLCRWVADPS QVHYWLITHKHYDHCGLLPYLCPRLPNVQVLASERTCQAWKSESAVRVVERLNRQLLRAE QRLPEACAWDALPVRAVADGEWLELGPRHRLQVIEAHGHSDDHVVFYDVRRRRLFCGDAL GEFDEAEGVWRPLVFDDMEAYLESLERLQRLPTLLQLIPGHGGLLRGRLAADGAESAYTE CLRLCRRLLWRQSMGESLDELSEELHRAWGGQSVDFLPGELHLGSMRRMLEILSRQALPL D >906 bp ATGTTGAGGCTTTCGGCTCCCGGTCAACTGGATGATGACCTGTGCCTGTTGGGGGACGTC CAGGTGCCGGTGTTCCTGCTGCGTCTCGGTGAGGCGAGCTGGGCGCTGGTTGAAGGAGGG ATCAGCCGGGATGCCGAATTGGTTTGGGCGGACCTGTGCCGCTGGGTCGCCGACCCGTCC CAGGTGCACTACTGGCTGATCACCCACAAGCACTACGACCACTGCGGCCTGCTGCCCTAC CTGTGTCCGCGGCTGCCGAACGTACAGGTCCTGGCGTCCGAGCGGACCTGCCAGGCCTGG AAGTCGGAAAGCGCGGTGCGGGTGGTCGAGCGCTTGAACCGGCAACTGTTGCGTGCGGAG CAGCGGTTGCCCGAGGCCTGTGCCTGGGACGCTCTGCCGGTTCGCGCGGTGGCCGACGGC GAGTGGCTGGAGCTGGGACCGCGGCATCGCCTGCAGGTCATAGAGGCCCACGGCCACAGC GACGATCACGTGGTTTTCTACGACGTGCGACGCCGACGCCTGTTCTGCGGCGATGCCCTG GGCGAGTTCGACGAGGCAGAGGGGGTGTGGCGGCCGCTGGTGTTCGACGACATGGAGGCT TACCTGGAGTCCCTGGAACGTCTGCAGCGTCTGCCGACCCTGCTGCAACTGATCCCGGGA CACGGCGGCCTGCTGCGGGGGCGGCTGGCCGCGGATGGGGCCGAGTCGGCCTATACCGAG TGTCTGCGCCTGTGCCGGCGGTTGCTCTGGCGCCAGTCCATGGGCGAATCCCTCGACGAA CTGAGCGAGGAGCTGCACCGCGCCTGGGGTGGGCAGAGCGTCGACTTCCTGCCCGGCGAA CTGCACCTGGGGAGCATGCGCCGGATGCTGGAGATTCTCTCCCGCCAGGCGCTGCCTCTG GACTGA PF00753 Lactamase_B "

All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines3/drugbank_small.nt

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