Summary

IMPPAT Phytochemical identifier: IMPHY017756

Phytochemical name: Chlorobenzene

Synonymous chemical names:
chlorobenzene

External chemical identifiers:
CID:7964, ChEMBL:CHEMBL16200, ChEBI:28097, ZINC:ZINC000000896527, FDASRS:K18102WN1G, SureChEMBL:SCHEMBL2044, MolPort-000-872-062

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Chemical structure information

SMILES:
Clc1ccccc1

InChI:
InChI=1S/C6H5Cl/c7-6-4-2-1-3-5-6/h1-5H

InChIKey:
MVPPADPHJFYWMZ-UHFFFAOYSA-N

DeepSMILES:
Clcccccc6

Functional groups:
cCl

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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: Halobenzenes

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP-Likeness score: -1.268

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Chemical structure download