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

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boscalid

	Properties	Image
MNX_ID	MNXM44627
reference	chebi:81822
formula	C₁₈H₁₂Cl₂N₂O
global charge	0
mol weight	343.213
InChIKey	WYEMLYFITZORAB-UHFFFAOYSA-N
InChI	InChI=1S/C18H12Cl2N2O/c19-13-9-7-12(8-10-13)14-4-1-2-6-16(14)22-18(23)15-5-3-11-21-17(15)20/h1-11H,(H,22,23)
SMILES	O=C(NC1=C(C2=CC=C(Cl)C=C2)C=CC=C1)C1=C(Cl)N=CC=C1

MNX internals

InChI (mnx)	InChI=1/C18H12Cl2N2O/c19-13-9-7-12(8-10-13)14-4-1-2-6-16(14)22-18(23)15-5-3-11-21-17(15)20/h1-11H,(H,22,23)
SMILES (mnx)	[CH:1]1=[CH:2][CH:6]=[C:16]([N:22]=[C:18]([C:15]2=[C:17]([Cl:20])[N:21]=[CH:11][CH:3]=[CH:5]2)[OH:23])[C:14]([C:12]2=[CH:8][CH:10]=[C:13]([Cl:19])[CH:9]=[CH:7]2)=[CH:4]1

Parent-child relations graph

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

Similar chemical compounds in external resources
Identifier	Description
CHEBI:81822 chebi:81822 WYEMLYFITZORAB-UHFFFAOYSA-N	boscalid 2-chloro-N-(4'-chloro[1,1'-biphenyl]-2-yl)-3-pyridinecarboxamide 2-chloro-N-(4'-chloro[1,1'-biphenyl]-2-yl)pyridine-3-carboxamide 2-chloro-N-(4'-chlorobiphenyl-2-yl)nicotinamide
seed.compound:cpd19811 seedM:cpd19811 kegg.compound:C18547 keggC:C18547 WYEMLYFITZORAB-UHFFFAOYSA-N	Boscalid
hmdb:HMDB0249353 WYEMLYFITZORAB-UHFFFAOYSA-N	Boscalid 2-Chloro-N-(4'-chloro[1,1'-biphenyl]-2-yl)-3-pyridinecarboxamide 2-Chloro-N-(4'-chloro[1,1'-biphenyl]-2-yl)pyridine-3-carboxamide 2-chloro-N-(4-Chlorobiphenyl-2-yl)nicotinamide 2-chloro-N-{4'-chloro-[1,1'-biphenyl]-2-yl}pyridine-3-carboxamide boscalid
envipath:...8f114ef37a79 envipathM:...8f114ef37a79 WYEMLYFITZORAB-UHFFFAOYSA-N	compound 0051442
keggC:M_C18547 seedM:M_cpd19811	secondary/obsolete/fantasy identifier