Summary
IMPPAT Phytochemical identifier: IMPHY013766
Phytochemical name: 1-Tetralone
Synonymous chemical names:alpha-tetralone, α-tetralone
External chemical identifiers:CID:10724, ChEMBL:CHEMBL193373, ZINC:ZINC000003860775, FDASRS:6VT52A15HY, SureChEMBL:SCHEMBL44545, MolPort-001-759-824
Chemical structure information
SMILES:
O=C1CCCc2c1cccc2InChI:
InChI=1S/C10H10O/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-2,4,6H,3,5,7H2InChIKey:
XHLHPRDBBAGVEG-UHFFFAOYSA-NDeepSMILES:
O=CCCCcc6cccc6Functional groups:
cC(C)=O
Molecular scaffolds
Scaffold Graph/Node/Bond level:
O=C1CCCc2ccccc21Scaffold Graph/Node level:
OC1CCCC2CCCCC12Scaffold Graph level:
CC1CCCC2CCCCC12
Chemical classification
ClassyFire Kingdom: Organic compoundsClassyFire Superclass: BenzenoidsClassyFire Class: Tetralins
NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids
NP-Likeness score: -0.269
Chemical structure download
