B4N

bis(4-nitrophenyl) hydrogen phosphate

Created:	2008-06-20
Last modified:	2011-06-04

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1 entries where B4N is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	32
Chiral Atom Count	0
Bond Count	33
Aromatic Bond Count	12

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Chemical Component Summary
Name	bis(4-nitrophenyl) hydrogen phosphate
Systematic Name (OpenEye OEToolkits)	bis(4-nitrophenyl) hydrogen phosphate
Formula	C₁₂ H₉ N₂ O₈ P
Molecular Weight	340.182
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	[O-][N+](=O)c2ccc(OP(=O)(Oc1ccc(cc1)[N+]([O-])=O)O)cc2
SMILES	CACTVS	3.341	O[P](=O)(Oc1ccc(cc1)[N+]([O-])=O)Oc2ccc(cc2)[N+]([O-])=O
SMILES	OpenEye OEToolkits	1.5.0	c1cc(ccc1[N+](=O)[O-])OP(=O)(O)Oc2ccc(cc2)[N+](=O)[O-]
Canonical SMILES	CACTVS	3.341	O[P](=O)(Oc1ccc(cc1)[N+]([O-])=O)Oc2ccc(cc2)[N+]([O-])=O
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1cc(ccc1[N+](=O)[O-])OP(=O)(O)Oc2ccc(cc2)[N+](=O)[O-]
InChI	InChI	1.03	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)
InChIKey	InChI	1.03	MHSVUSZEHNVFKW-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank ID	DB07418
Name	bis(4-nitrophenyl) hydrogen phosphate
Groups	experimental
Synonyms	bis(4-nitrophenyl) hydrogen phosphate

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Uncharacterized protein PA1000	MLRLSAPGQLDDDLCLLGDVQVPVFLLRLGEASWALVEGGISRDAELVWA...	unknown

Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682