Summary
IMPPAT Phytochemical identifier: IMPHY006576
Phytochemical name: Ethyl benzoylacetate
Synonymous chemical names:benzoyl-acetic-ester
External chemical identifiers:CID:7170, ChEMBL:CHEMBL3182719, ChEBI:173927, ZINC:ZINC000006205881, FDASRS:K8CHJ4MKM0, SureChEMBL:SCHEMBL124577, MolPort-000-871-948
Chemical structure information
SMILES:
CCOC(=O)CC(=O)c1ccccc1InChI:
InChI=1S/C11H12O3/c1-2-14-11(13)8-10(12)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3InChIKey:
GKKZMYDNDDMXSE-UHFFFAOYSA-NDeepSMILES:
CCOC=O)CC=O)cccccc6Functional groups:
COC(C)=O, cC(C)=O
Molecular scaffolds
Scaffold Graph/Node/Bond level:
c1ccccc1Scaffold Graph/Node level:
C1CCCCC1Scaffold Graph level:
C1CCCCC1
Chemical classification
ClassyFire Kingdom: Organic compoundsClassyFire Superclass: Organic oxygen compoundsClassyFire Class: Organooxygen compounds
ClassyFire Subclass: Carbonyl compounds
NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids
NP-Likeness score: -0.216
Chemical structure download
