Summary

IMPPAT Phytochemical identifier: IMPHY015974

Phytochemical name: Dichloroacetic acid, tridecyl ester

Synonymous chemical names:
tridecyl ester dichloroacetic acid

External chemical identifiers:
CID:537284

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Chemical structure information

SMILES:
CCCCCCCCCCCCCOC(=O)C(Cl)Cl

InChI:
InChI=1S/C15H28Cl2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-19-15(18)14(16)17/h14H,2-13H2,1H3

InChIKey:
LRIQRZGEIGXXLL-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCCCCCCCOC=O)CCl)Cl

Functional groups:
CCl, COC(C)=O

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic acids and derivatives

ClassyFire Class: Carboxylic acids and derivatives

ClassyFire Subclass: Alpha-halocarboxylic acids and derivatives

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty esters

NP Classifier Class: Wax monoesters

NP-Likeness score: 0.183

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Chemical structure download