CHEBI:81666 - 4-methyl-5-nitrocatechol

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ChEBI Name 4-methyl-5-nitrocatechol
ChEBI ID CHEBI:81666
Definition A nitrotoluene that is 2-nitrotoluene carrying two hydroxy substituents at positions 4 and 5.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C7H7NO4
Net Charge 0
Average Mass 169.13480
Monoisotopic Mass 169.03751
InChI InChI=1S/C7H7NO4/c1-4-2-6(9)7(10)3-5(4)8(11)12/h2-3,9-10H,1H3
InChIKey WLLRAKCRHPMKNA-UHFFFAOYSA-N
SMILES Cc1cc(O)c(O)cc1[N+]([O-])=O
Metabolite of Species Details
Pseudomonas sp. (NCBI:txid306) of strain DNT See: PubMed
Roles Classification
Biological Role(s): bacterial xenobiotic metabolite
Any bacterial metabolite produced by metabolism of a xenobiotic compound in bacteria.
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ChEBI Ontology
Outgoing 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
Synonyms Sources
4-methyl-5-nitrocatechol UniProt
4M5NC ChEBI
Manual Xrefs Databases
C18315 KEGG COMPOUND
CPD-9134 MetaCyc
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Registry Numbers Types Sources
3257244 Reaxys Registry Number Reaxys
68906-21-8 CAS Registry Number ChemIDplus
Citations Waiting for Citations Types Sources
1781682 PubMed citation Europe PMC
18970513 PubMed citation Europe PMC
8195105 PubMed citation Europe PMC
8830701 PubMed citation Europe PMC
Last Modified
07 October 2015