Summary

IMPPAT Phytochemical identifier: IMPHY005713

Phytochemical name: Ethyl 2,3-dibromo-3-phenylpropanoate

Synonymous chemical names:
ethyl 23-dibromo-3-phenylpropanoate

External chemical identifiers:
CID:225735, ChEMBL:CHEMBL2252070, SureChEMBL:SCHEMBL6579990, MolPort-001-768-080

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Chemical structure information

SMILES:
CCOC(=O)C(C(c1ccccc1)Br)Br

InChI:
InChI=1S/C11H12Br2O2/c1-2-15-11(14)10(13)9(12)8-6-4-3-5-7-8/h3-7,9-10H,2H2,1H3

InChIKey:
CCYOCUPSKJUNMD-UHFFFAOYSA-N

DeepSMILES:
CCOC=O)CCcccccc6))))))Br))Br

Functional groups:
CBr, COC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccccc1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Fatty acyls

ClassyFire Subclass: Fatty acid esters

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP-Likeness score: -0.162

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Chemical structure download