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

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4-nitrocatechol

	Properties	Image
MNX_ID	MNXM1982
reference	chebi:57730
formula	C₆H₄NO₄
global charge	-1
mol weight	154.101
InChIKey	XJNPNXSISMKQEX-UHFFFAOYSA-M
InChI	InChI=1S/C6H5NO4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H/p-1
SMILES	O=[N+]([O-])C1=CC=C([O-])C(O)=C1

MNX internals

InChI (mnx)	InChI=1/C6H5NO4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H
SMILES (mnx)	[CH:1]1=[CH:2][C:5]([OH:8])=[C:6]([OH:9])[CH:3]=[C:4]1[N+:7]([O-:10])=[O:11]

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	16
in models (compartimentalized)	5

Similar chemical compounds in external resources
Identifier	Description
CHEBI:57730 chebi:57730 XJNPNXSISMKQEX-UHFFFAOYSA-M	4-nitrocatechol 2-hydroxy-4-nitrobenzen-1-olate 2-hydroxy-4-nitrophenolate 4-nitrocatechol-1-ate
bigg.metabolite:24nph biggM:24nph XJNPNXSISMKQEX-UHFFFAOYSA-N	2,4 dihydroxy nitrophenol
vmhM:24nph vmhmetabolite:24nph XJNPNXSISMKQEX-UHFFFAOYSA-N	2-hydroxy-4-nitrophenolate 4-nitrobenzene-1,2-diol
envipath:...a8274174d25b envipathM:...a8274174d25b kegg.compound:C02235 keggC:C02235 XJNPNXSISMKQEX-UHFFFAOYSA-N	4-Nitrocatechol
hmdb:HMDB0002916 XJNPNXSISMKQEX-UHFFFAOYSA-N	4-Nitrocatechol 1,2-Dihydroxy-4-nitrobenzene 2-Hydroxy-4-nitrophenolate 3,4-Dihydroxy-1-nitrobenzene 3,4-Dihydroxynitrobenzene 4-Nitro-1,2-benzenediol 4-Nitro-1,2-dihydroxybenzene 4-Nitrobenzcatechin 4-Nitropyrocatechol 4-nitro-1,2-Benzenediol 4-nitro-1,2-Dihydroxybenzene 4-nitro-Pyrocatechol4-nitropyrocatechol NSC 80651 4-nitrobenzene-1,2-diol 4-nitrocatechol P-Nitrocatechol p-Nitrocatechol
seed.compound:cpd01510 seedM:cpd01510 XJNPNXSISMKQEX-UHFFFAOYSA-N	4-Nitrocatechol 4-nitrocatechol
sabiork.compound:6082 sabiorkM:6082 XJNPNXSISMKQEX-UHFFFAOYSA-N	4-Nitrocatechol p-Nitrocatechol
metacyc.compound:CPD-158 metacycM:CPD-158 XJNPNXSISMKQEX-UHFFFAOYSA-N	4-nitrocatechol
CHEBI:16318 chebi:16318 XJNPNXSISMKQEX-UHFFFAOYSA-N	4-nitrocatechol 1,2-Dihydroxy-4-nitrobenzene 4-Nitrocatechol 4-Nitropyrocatechol 4-nitrobenzene-1,2-diol
envipath:...173ad4cf8862 envipathM:...173ad4cf8862 XJNPNXSISMKQEX-UHFFFAOYSA-N	compound 0039869
hmdb:HMDB0062694 hmdb:HMDB02916 hmdb:HMDB62694 chebi:12033 chebi:1912 chebi:20456 chebi:40103 biggM:M_24nph keggC:M_C02235 seedM:M_cpd01510 vmhM:M_24nph	secondary/obsolete/fantasy identifier