Summary

IMPPAT Phytochemical identifier: IMPHY006170

Phytochemical name: Barban

Synonymous chemical names:
karabin

External chemical identifiers:
CID:7551, ChEMBL:CHEMBL1570161, ChEBI:33421, ZINC:ZINC000001652009, FDASRS:33306K781F, SureChEMBL:SCHEMBL59626

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Chemical structure information

SMILES:
ClCC#CCOC(=O)Nc1cccc(c1)Cl

InChI:
InChI=1S/C11H9Cl2NO2/c12-6-1-2-7-16-11(15)14-10-5-3-4-9(13)8-10/h3-5,8H,6-7H2,(H,14,15)

InChIKey:
MCOQHIWZJUDQIC-UHFFFAOYSA-N

DeepSMILES:
ClCC#CCOC=O)Ncccccc6)Cl

Functional groups:
CC#CC, CCl, cCl, cNC(=O)OC

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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: Benzenoids

ClassyFire Class: Benzene and substituted derivatives

ClassyFire Subclass: Phenylcarbamic acid esters

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty acyls

NP Classifier Class: Halogenated hydrocarbons

NP-Likeness score: -1.233

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Chemical structure download