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CHEBI:81666 - 4-methyl-5-nitrocatechol

ChEBI IDCHEBI:81666
ChEBI Name4-methyl-5-nitrocatechol
Stars
DefinitionA nitrotoluene that is 2-nitrotoluene carrying two hydroxy substituents at positions 4 and 5.
Last Modified7 October 2015
DownloadsMolfile
FormulaC7H7NO4
Net Charge0
Average Mass169.136
Monoisotopic Mass169.03751
SMILESCc1cc(O)c(O)cc1[N+](=O)[O-]
InChIInChI=1S/C7H7NO4/c1-4-2-6(9)7(10)3-5(4)8(11)12/h2-3,9-10H,1H3
InChIKeyWLLRAKCRHPMKNA-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Pseudomonas sp. (ncbitaxon:306) - PubMed (8195105) Strain: DNT
Roles Classification
Biological Role:
bacterial xenobiotic metabolite  Any bacterial metabolite produced by metabolism of a xenobiotic compound in bacteria.
ChEBI Ontology
Outgoing Relation(s)
4-methyl-5-nitrocatechol (CHEBI:81666) has role bacterial xenobiotic metabolite (CHEBI:76976)
4-methyl-5-nitrocatechol (CHEBI:81666) is a catechols (CHEBI:33566)
4-methyl-5-nitrocatechol (CHEBI:81666) is a nitrotoluene (CHEBI:25566)
IUPAC Name 
4-methyl-5-nitrobenzene-1,2-diol
Synonym  Source
4M5NCChEBI
UniProt Name  Source
4-methyl-5-nitrocatecholUniProt
Manual XrefsDatabases
C18315KEGG COMPOUND
CPD-9134MetaCyc
Registry NumbersSources
Reaxys:3257244Reaxys
CAS:68906-21-8KEGG COMPOUND
CAS:68906-21-8ChemIDplus
Citations