EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:234447 - 5-(4-((1-(2-(diethylamino)ethyl)-5-nitro-1H-benzo[d]imidazol-2-yl)methyl)phenoxy)pentanoic acid

ChEBI IDCHEBI:234447
ChEBI Name5-(4-((1-(2-(diethylamino)ethyl)-5-nitro-1H-benzo[d]imidazol-2-yl)methyl)phenoxy)pentanoic acid
Stars
ASCII Name5-(4-((1-(2-(diethylamino)ethyl)-5-nitro-1H-benzo[d]imidazol-2-yl)methyl)phenoxy)pentanoic acid
DefinitionA member of the class of benzimidazoles that is 1H-benzimidazole substituted by 2-(diethylamino)ethyl, [4-(4-carboxybutoxy)phenyl]methyl, and nitro groups at positions 1, 2, and 5, respectively. It is a hapten used for the preparation of a vaccine against against isotonitazene and etonitazene opioids.
Last Modified11 June 2025
SubmitterAdnan
DownloadsMolfile
FormulaC25H32N4O5
Net Charge0
Average Mass468.554
Monoisotopic Mass468.23727
SMILESCCN(CC)CCn1c(Cc2ccc(OCCCCC(=O)O)cc2)nc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C25H32N4O5/c1-3-27(4-2)14-15-28-23-13-10-20(29(32)33)18-22(23)26-24(28)17-19-8-11-21(12-9-19)34-16-6-5-7-25(30)31/h8-13,18H,3-7,14-17H2,1-2H3,(H,30,31)
InChIKeyJDASCQRIRLXNQP-UHFFFAOYSA-N
Roles Classification
Chemical Roles:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
Biological Role:
hapten  Any substance capable of eliciting an immune response only when attached to a large carrier such as a protein. Examples include dinitrophenols; oligosaccharides; peptides; and heavy metals.
ChEBI Ontology
Outgoing Relation(s)
5-(4-((1-(2-(diethylamino)ethyl)-5-nitro-1H-benzo[d]imidazol-2-yl)methyl)phenoxy)pentanoic acid (CHEBI:234447) has role hapten (CHEBI:59174)
5-(4-((1-(2-(diethylamino)ethyl)-5-nitro-1H-benzo[d]imidazol-2-yl)methyl)phenoxy)pentanoic acid (CHEBI:234447) is a C-nitro compound (CHEBI:35716)
5-(4-((1-(2-(diethylamino)ethyl)-5-nitro-1H-benzo[d]imidazol-2-yl)methyl)phenoxy)pentanoic acid (CHEBI:234447) is a aromatic ether (CHEBI:35618)
5-(4-((1-(2-(diethylamino)ethyl)-5-nitro-1H-benzo[d]imidazol-2-yl)methyl)phenoxy)pentanoic acid (CHEBI:234447) is a benzenes (CHEBI:22712)
5-(4-((1-(2-(diethylamino)ethyl)-5-nitro-1H-benzo[d]imidazol-2-yl)methyl)phenoxy)pentanoic acid (CHEBI:234447) is a benzimidazoles (CHEBI:22715)
5-(4-((1-(2-(diethylamino)ethyl)-5-nitro-1H-benzo[d]imidazol-2-yl)methyl)phenoxy)pentanoic acid (CHEBI:234447) is a monocarboxylic acid (CHEBI:25384)
5-(4-((1-(2-(diethylamino)ethyl)-5-nitro-1H-benzo[d]imidazol-2-yl)methyl)phenoxy)pentanoic acid (CHEBI:234447) is a tertiary amino compound (CHEBI:50996)
IUPAC Name 
5-[4-({1-[2-(diethylamino)ethyl]-5-nitro-1H-benzimidazol-2-yl}methyl)phenoxy]pentanoic acid
Citations