MetaNetX
Automated Model Construction and Genome Annotation for Large-Scale Metabolic Networks

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pyrrolnitrin

	Properties	Image
MNX_ID	MNXM21422
reference	chebi:32079
formula	C₁₀H₆Cl₂N₂O₂
global charge	0
mol weight	257.076
InChIKey	QJBZDBLBQWFTPZ-UHFFFAOYSA-N
InChI	InChI=1S/C10H6Cl2N2O2/c11-8-3-1-2-6(10(8)14(15)16)7-4-13-5-9(7)12/h1-5,13H
SMILES	O=[N+]([O-])C1=C(C2=CNC=C2Cl)C=CC=C1Cl

MNX internals

InChI (mnx)	InChI=1/C10H6Cl2N2O2/c11-8-3-1-2-6(10(8)14(15)16)7-4-13-5-9(7)12/h1-5,13H
SMILES (mnx)	[CH:1]1=[CH:2][C:6]([C:7]2=[CH:4][NH:13][CH:5]=[C:9]2[Cl:12])=[C:10]([N+:14]([O-:15])=[O:16])[C:8]([Cl:11])=[CH:3]1

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	5
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
CHEBI:32079 chebi:32079 QJBZDBLBQWFTPZ-UHFFFAOYSA-N	pyrrolnitrin 3-Chloro-4-(2'-nitro-3'-chlorophenyl)pyrrole 3-Chloro-4-(3-chloro-2-nitrophenyl)pyrrole 3-chloro-4-(3-chloro-2-nitrophenyl)-1H-pyrrole NSC 107654 NSC-107654 pirrolnitrina pyrrolnitrine pyrrolnitrinum
kegg.compound:C12491 keggC:C12491 QJBZDBLBQWFTPZ-UHFFFAOYSA-N	Pyrrolnitrin
kegg.drug:D01094 keggD:D01094 QJBZDBLBQWFTPZ-UHFFFAOYSA-N	Pyrrolnitrin (JP18/USAN/INN)
seed.compound:cpd09228 seedM:cpd09228 QJBZDBLBQWFTPZ-UHFFFAOYSA-N	Pyrrolnitrin 3-chloro-4-(3-chloro-2-nitrophenyl)pyrrole Pyroace pyrrolnitrin
metacyc.compound:CPD-12776 metacycM:CPD-12776 QJBZDBLBQWFTPZ-UHFFFAOYSA-N	pyrrolnitrin 3-chloro-4-(3-chloro-2-nitrophenyl)pyrrole Pyroace
keggC:M_C12491 keggD:M_D01094 seedM:M_cpd09228	secondary/obsolete/fantasy identifier