EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:82099 - Isobenzan

ChEBI IDCHEBI:82099
ChEBI NameIsobenzan
Stars
DownloadsMolfile
FormulaC9H4Cl8O
Net Charge0
Average Mass411.754
Monoisotopic Mass407.77704
SMILESClC1=C(Cl)C2(Cl)C3C(Cl)OC(Cl)C3C1(Cl)C2(Cl)Cl
InChIInChI=1S/C9H4Cl8O/c10-3-4(11)8(15)2-1(5(12)18-6(2)13)7(3,14)9(8,16)17/h1-2,5-6H
InChIKeyLRWHHSXTGZSMSN-UHFFFAOYSA-N
ChEBI Ontology
Outgoing Relation(s)
Isobenzan (CHEBI:82099) is a oxolanes (CHEBI:26912)
Synonym  Source
TelodrinKEGG COMPOUND
Manual XrefsDatabases
C18960KEGG COMPOUND
1277PPDB
Registry NumbersSources
CAS:297-78-9KEGG COMPOUND