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

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dithionitrobenzoic acid

	Properties	Image
MNX_ID	MNXM37888
reference	chebi:86228
formula	C₁₄H₈N₂O₈S₂
global charge	0
mol weight	396.358
InChIKey	KIUMMUBSPKGMOY-UHFFFAOYSA-N
InChI	InChI=1S/C14H8N2O8S2/c17-13(18)9-5-7(1-3-11(9)15(21)22)25-26-8-2-4-12(16(23)24)10(6-8)14(19)20/h1-6H,(H,17,18)(H,19,20)
SMILES	O=C(O)C1=CC(SSC2=CC=C([N+](=O)[O-])C(C(=O)O)=C2)=CC=C1[N+](=O)[O-]

MNX internals

InChI (mnx)	InChI=1/C14H8N2O8S2/c17-13(18)9-5-7(1-3-11(9)15(21)22)25-26-8-2-4-12(16(23)24)10(6-8)14(19)20/h1-6H,(H,17,18)(H,19,20)
SMILES (mnx)	[CH:1]1=[CH:3][C:11]([N+:15]([O-:21])=[O:22])=[C:9]([C:13](=[O:17])[OH:18])[CH:5]=[C:7]1[S:25][S:26][C:8]1=[CH:6][C:10]([C:14](=[O:19])[OH:20])=[C:12]([N+:16]([O-:23])=[O:24])[CH:4]=[CH:2]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
CHEBI:86228 chebi:86228 KIUMMUBSPKGMOY-UHFFFAOYSA-N	dithionitrobenzoic acid 2,2'-Dinitro-5,5'-dithiodibenzoesaeure 2,2'-Dinitro-5,5'-dithiodibenzoic acid 3,3'-Dithiobis(6-nitrobenzoic acid) 3,3'-disulfanediylbis(6-nitrobenzoic acid) 5,5'-dithiobis(2-nitrobenzoic acid) 5-(3-carboxy-4-nitro-phenyl)disulfanyl-2-nitrobenzoic acid DTNB Dithiobisnitrobenzoic acid Ellman's reagent
seed.compound:cpd26877 seedM:cpd26877 KIUMMUBSPKGMOY-UHFFFAOYSA-L	5'-dithio-bis(2-nitrobenzoic acid) 5,5'-dithio-bis(2-nitrobenzoic acid) 5,5'-dithio-bis-2-nitrobenzoate 5-(3-carboxy-4-nitro-phenyl)disulfanyl-2-nitro-benzoic acid DTNB dithionitrobenzoate dithionitrobenzoic acid
hmdb:HMDB0247202 KIUMMUBSPKGMOY-UHFFFAOYSA-N	5,5'-Dithiobis(2-nitrobenzoic acid) 2,2'-Dinitro-5,5'-dithiodibenzoate 2,2'-Dinitro-5,5'-dithiodibenzoesaeure 2,2'-Dinitro-5,5'-dithiodibenzoic acid 3,3'-Dithiobis(6-nitrobenzoate) 3,3'-Dithiobis(6-nitrobenzoic acid) 5,5'-Dithiobis(2-nitrobenzoate) 5,5'-Dithiobis(nitrobenzoate) 5-(3-Carboxy-4-nitro-phenyl)disulfanyl-2-nitrobenzoate 5-(3-Carboxy-4-nitro-phenyl)disulfanyl-2-nitrobenzoic acid 5-(3-Carboxy-4-nitro-phenyl)disulphanyl-2-nitrobenzoate 5-(3-Carboxy-4-nitro-phenyl)disulphanyl-2-nitrobenzoic acid 5-[(3-carboxy-4-nitrophenyl)disulfanyl]-2-nitrobenzoic acid Acid, dithionitrobenzoic DTNB Dithiobisnitrobenzoate Dithiobisnitrobenzoic acid Dithionitrobenzoic acid Ellman reagent Ellman's reagent Ellmans reagent Reagent, ellman's ellman's reagent
sabiork.compound:26488 sabiorkM:26488 KIUMMUBSPKGMOY-UHFFFAOYSA-N	5,5'-Dithiobis(2-nitrobenzoic acid) DTNB
metacyc.compound:DITHIO-NITROBENZOATE metacycM:DITHIO-NITROBENZOATE KIUMMUBSPKGMOY-UHFFFAOYSA-L	5,5'-dithio-bis-2-nitrobenzoate 5'-dithio-bis(2-nitrobenzoic acid) 5,5'-dithio-bis(2-nitrobenzoic acid) 5-(3-carboxy-4-nitro-phenyl)disulfanyl-2-nitro-benzoic acid DTNB dithionitrobenzoate dithionitrobenzoic acid
sabiork.compound:25481 sabiorkM:25481 KIUMMUBSPKGMOY-UHFFFAOYSA-N	Dithionitrobenzoic acid
seedM:M_cpd26877	secondary/obsolete/fantasy identifier