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CHEBI:82026 - Nitrothal-isopropyl

ChEBI IDCHEBI:82026
ChEBI NameNitrothal-isopropyl
Stars
Last Modified9 March 2018
DownloadsMolfile
FormulaC14H17NO6
Net Charge0
Average Mass295.291
Monoisotopic Mass295.10559
SMILESCC(C)OC(=O)c1cc(C(=O)OC(C)C)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H17NO6/c1-8(2)20-13(16)10-5-11(14(17)21-9(3)4)7-12(6-10)15(18)19/h5-9H,1-4H3
InChIKeyVJAWBEFMCIINFU-UHFFFAOYSA-N
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
Nitrothal-isopropyl (CHEBI:82026) is a diester (CHEBI:51307)
Nitrothal-isopropyl (CHEBI:82026) is a isopropyl ester (CHEBI:35725)
Nitrothal-isopropyl (CHEBI:82026) is a nitrobenzoic acid (CHEBI:25553)
Manual XrefsDatabases
C18873KEGG COMPOUND
1064PPDB
Registry NumbersSources
CAS:10552-74-6KEGG COMPOUND