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

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tretazicar

	Properties	Image
MNX_ID	MNXM1100419
reference	metacycM:CPD0-2575
formula	C₉H₈N₄O₅
global charge	0
mol weight	252.186
InChIKey	WOCXQMCIOTUMJV-UHFFFAOYSA-N
InChI	InChI=1S/C9H8N4O5/c10-9(14)5-3-7(11-1-2-11)8(13(17)18)4-6(5)12(15)16/h3-4H,1-2H2,(H2,10,14)
SMILES	NC(=O)C1=C([N+](=O)[O-])C=C([N+](=O)[O-])C(N2CC2)=C1

MNX internals

InChI (mnx)	InChI=1/C9H8N4O5/c10-9(14)5-3-7(11-1-2-11)8(13(17)18)4-6(5)12(15)16/h3-4H,1-2H2,(H2,10,14)
SMILES (mnx)	[CH2:1]1[CH2:2][N:11]1[C:7]1=[C:8]([N+:13]([O-:17])=[O:18])[CH:4]=[C:6]([N+:12]([O-:15])=[O:16])[C:5]([C:9](=[NH:10])[OH:14])=[CH:3]1

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	2
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
metacyc.compound:CPD0-2575 metacycM:CPD0-2575 WOCXQMCIOTUMJV-UHFFFAOYSA-N	tretazicar 5-[aziridin-1-yl]-2,4-dinitrobenzamide 5-aziridinyl-2,4-dinitrobenzamide CB-1954
sabiork.compound:31064 sabiorkM:31064 WOCXQMCIOTUMJV-UHFFFAOYSA-N	5-(Aziridin-1-yl)-2,4-dinitrobenzamide CB 1954 Tretazicar
seed.compound:cpd31703 seedM:cpd31703 WOCXQMCIOTUMJV-UHFFFAOYSA-N	5-[aziridin-1-yl]-2,4-dinitrobenzamide CB1954
hmdb:HMDB0259127 WOCXQMCIOTUMJV-UHFFFAOYSA-N	Tretazicar 5-(1-Aziridinyl)-2,4-dinitrobenzamide 5-(Aziridin-1-yl)-2,4-dinitrobenzene-1-carboximidate 5-(aziridin-1-yl)-2,4-dinitrobenzamide 5-Aziridinyl-2,4-dinitrobenzamide Aziridine dinitrobenzamide CB-1954Tretazicar tretazicar
seedM:M_cpd31703	secondary/obsolete/fantasy identifier