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

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3-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]benzenesulfonate

MNXM14508 is deprecated and here replaced by MNXM1101915
!!! Alternative mappings exist !!!

	Properties	Image
MNX_ID	MNXM1101915
reference	chebi:63955
formula	C₉H₇ClN₅O₃S
global charge	-1
mol weight	300.707
InChIKey	INKDIXXCRXOUGO-UHFFFAOYSA-M
InChI	InChI=1S/C9H8ClN5O3S/c10-7-13-8(11)15-9(14-7)12-5-2-1-3-6(4-5)19(16,17)18/h1-4H,(H,16,17,18)(H3,11,12,13,14,15)/p-1
SMILES	NC1=NC(NC2=CC(S(=O)(=O)[O-])=CC=C2)=NC(Cl)=N1

MNX internals

InChI (mnx)	InChI=1/C9H8ClN5O3S/c10-7-13-8(11)15-9(14-7)12-5-2-1-3-6(4-5)19(16,17)18/h1-4H,(H,16,17,18)(H3,11,12,13,14,15)
SMILES (mnx)	[CH:1]1=[CH:2][C:5]([N:12]=[C:9]2[NH:14][C:7]([Cl:10])=[N:13][C:8](=[NH:11])[NH:15]2)=[CH:4][C:6]([S:19]([OH:16])(=[O:17])=[O:18])=[CH:3]1

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	4
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
CHEBI:63955 chebi:63955 INKDIXXCRXOUGO-UHFFFAOYSA-M	3-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]benzenesulfonate 2-amino-6-chloro-4-(3-sulfonatoanilino)-1,3,5-triazine
CHEBI:63953 chebi:63953 INKDIXXCRXOUGO-UHFFFAOYSA-N	2-amino-6-chloro-4-(3-sulfoanilino)-1,3,5-triazine 3-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]benzenesulfonic acid
sabiork.compound:30183 sabiorkM:30183 INKDIXXCRXOUGO-UHFFFAOYSA-M	3-((4-Amino-6-chloro-1,3,5-triazin-2-yl)amino)benzenesulfonate
kegg.compound:C20939 keggC:C20939 INKDIXXCRXOUGO-UHFFFAOYSA-N	3-[(4-Amino-6-chloro-1,3,5-triazin-2-yl)amino]benzenesulfonate
metacyc.compound:CPD-13993 metacycM:CPD-13993 seed.compound:cpd24118 seedM:cpd24118 INKDIXXCRXOUGO-UHFFFAOYSA-M	3-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]benzenesulfonate
keggC:M_C20939 seedM:M_cpd24118	secondary/obsolete/fantasy identifier