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CHEBI:140422 - VR nerve agent

Default Structure
ChEBI IDCHEBI:140422
ChEBI NameVR nerve agent
Stars
DefinitionA organic thiophosphate that is the isobutyl ester of S-[2-(diethylamino)ethyl] O hydrogen methylphosphonothioate. A toxic nerve agent developed by the former Soviet Union.
Last Modified15 March 2018
SubmitterGareth Owen
DownloadsMolfile
FormulaC11H26NO2PS
Net Charge0
Average Mass267.375
Monoisotopic Mass267.14219
SMILESCCN(CC)CCSP(C)(=O)OCC(C)C
InChIInChI=1S/C11H26NO2PS/c1-6-12(7-2)8-9-16-15(5,13)14-10-11(3)4/h11H,6-10H2,1-5H3
InChIKeyMNLAVFKVRUQAKW-UHFFFAOYSA-N
Wikipedia
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Biological Roles:
neurotoxin  A poison that interferes with the functions of the nervous system.
EC 3.1.1.7 (acetylcholinesterase) inhibitor  An EC 3.1.1.* (carboxylic ester hydrolase) inhibitor that interferes with the action of enzyme acetylcholinesterase (EC 3.1.1.7), which helps breaking down of acetylcholine into choline and acetic acid.
ChEBI Ontology
Outgoing Relation(s)
VR nerve agent (CHEBI:140422) has role EC 3.1.1.7 (acetylcholinesterase) inhibitor (CHEBI:38462)
VR nerve agent (CHEBI:140422) has role neurotoxin (CHEBI:50910)
VR nerve agent (CHEBI:140422) is a organic thiophosphate (CHEBI:37512)
VR nerve agent (CHEBI:140422) is a tertiary amino compound (CHEBI:50996)
IUPAC Name 
S-[2-(diethylamino)ethyl] O-(2-methylpropyl) methylphosphonothioate
Synonyms  Source
O-isobutyl S-[2-(diethylamino)ethyl] methylphosphonothioateChEBI
O-(iso-butyl) S-(2-diethylaminoethyl) methylphosphonothiolateNIST Chemistry WebBook
R 33ChemIDplus
R-33ChemIDplus
Russian VXChemIDplus
R-VXChemIDplus
Manual XrefsDatabases
VR_(nerve_agent)Wikipedia
Registry NumbersSources
CAS:159939-87-4NIST Chemistry WebBook
CAS:159939-87-4ChemIDplus
Citations