CHEBI:57730 - 2-hydroxy-4-nitrophenolate

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name 2-hydroxy-4-nitrophenolate
ChEBI ID CHEBI:57730
Definition A phenolate anion that is the conjugate base of 4-nitrocatechol arising from selective deprotonation of the hydroxy group at the position para to the nitro group; the major species at pH 7.3.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
Download Molfile XML SDF
more structures >>
Formula C6H4NO4
Net Charge -1
Average Mass 154.101
Monoisotopic Mass 154.01458
InChI InChI=1S/C6H5NO4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H/p-1
InChIKey XJNPNXSISMKQEX-UHFFFAOYSA-M
SMILES C1(=CC=C(C=C1O)[N+]([O-])=O)[O-]
Metabolite of Species Details
Homo sapiens (NCBI:txid9606) See: DOI
Roles Classification
Biological Role(s): human xenobiotic metabolite
Any human metabolite produced by metabolism of a xenobiotic compound in humans.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 2-hydroxy-4-nitrophenolate (CHEBI:57730) has role human xenobiotic metabolite (CHEBI:76967)
2-hydroxy-4-nitrophenolate (CHEBI:57730) is a phenolate anion (CHEBI:50525)
2-hydroxy-4-nitrophenolate (CHEBI:57730) is conjugate base of 4-nitrocatechol (CHEBI:16318)
Incoming 4-nitrocatechol (CHEBI:16318) is conjugate acid of 2-hydroxy-4-nitrophenolate (CHEBI:57730)
IUPAC Name
2-hydroxy-4-nitrophenolate
Synonyms Sources
2-hydroxy-4-nitrobenzen-1-olate ChEBI
4-nitrocatechol UniProt
4-nitrocatechol-1-ate ChEBI
Registry Number Type Source
3949299 Reaxys Registry Number Reaxys
Last Modified
21 October 2015