EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:140631 - 4-nitrobenzyl hydrogen ethylphosphonate

ChEBI IDCHEBI:140631
ChEBI Name4-nitrobenzyl hydrogen ethylphosphonate
Stars
DefinitionA C-nitro compound that is ethylphosphonic acid esterified with (4-nitrophenyl)methanol; a phosphonate transition state analogue with affinity for catalytic antibody 7B9.
Last Modified30 April 2018
SubmitterMarcus Ennis
DownloadsMolfile
FormulaC9H12NO5P
Net Charge0
Average Mass245.171
Monoisotopic Mass245.04531
SMILESCCP(=O)(O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H12NO5P/c1-2-16(13,14)15-7-8-3-5-9(6-4-8)10(11)12/h3-6H,2,7H2,1H3,(H,13,14)
InChIKeyJKNVUUFWZPUKAB-UHFFFAOYSA-N
ChEBI Ontology
Outgoing Relation(s)
4-nitrobenzyl hydrogen ethylphosphonate (CHEBI:140631) is a C-nitro compound (CHEBI:35716)
4-nitrobenzyl hydrogen ethylphosphonate (CHEBI:140631) is a phosphonic ester (CHEBI:37735)
IUPAC Name 
4-nitrobenzyl ethylphosphonate
Synonyms  Source
p-nitrobenzyl ethylphosphonateChEBI
ethyl-[(4-nitrophenyl)methoxy]phosphinic acidPDBeChem
Manual XrefsDatabases
8EUPDBeChem
5XQWPDB
Citations