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CHEBI:234467 - TRODAT-1

ChEBI IDCHEBI:234467
ChEBI NameTRODAT-1
Stars
Last Modified25 June 2025
SubmitterAdnan
DownloadsMolfile
FormulaC21H34ClN3S2
Net Charge0
Average Mass428.111
Monoisotopic Mass427.18827
SMILESCN1[C@H]2CC[C@@H]1[C@@H](CN(CCS)CCNCCS)[C@@H](c1ccc(Cl)cc1)C2
InChIInChI=1S/C21H34ClN3S2/c1-24-18-6-7-21(24)20(15-25(11-13-27)10-8-23-9-12-26)19(14-18)16-2-4-17(22)5-3-16/h2-5,18-21,23,26-27H,6-15H2,1H3/t18-,19+,20-,21+/m0/s1
InChIKeyHZLFSOZSLFKJKA-JSXRDJHFSA-N
Roles Classification
Chemical Roles:
chelator  A ligand with two or more separate binding sites that can bind to a single metallic central atom, forming a chelate.
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
TRODAT-1 (CHEBI:234467) has role chelator (CHEBI:38161)
TRODAT-1 (CHEBI:234467) is a azabicycloalkane (CHEBI:38295)
TRODAT-1 (CHEBI:234467) is a dithiol (CHEBI:23853)
TRODAT-1 (CHEBI:234467) is a monochlorobenzenes (CHEBI:83403)
TRODAT-1 (CHEBI:234467) is a secondary amino compound (CHEBI:50995)
TRODAT-1 (CHEBI:234467) is a tertiary amino compound (CHEBI:50996)
Incoming Relation(s)
[99mTc]TRODAT-1 (CHEBI:234508) has functional parent TRODAT-1 (CHEBI:234467)
IUPAC Name 
2-({[(1R,2R,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl}{2-[(2-sulfanylethyl)amino]ethyl}amino)ethanethiol
INNs  Source
tropantiolumWHO MedNet
tropantiolWHO MedNet
tropantiolWHO MedNet
tropantiolWHO MedNet
Synonyms  Source
2-({[(1R,2R,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl}{2-[(2-sulfanylethyl)amino]ethyl}amino)ethane-1-thiolIUPAC
NC100697ChEBI
NC-100697ChEBI
NC 100697ChEBI
TRODATChEBI
Registry NumbersSources
CAS:189950-11-6PubChem Compound
Citations