Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID002069

Phytochemical name: 1,4-Dichlorobenzene

Synonymous chemical names:
dichlorobenzene, benzene,1,4-dichloro, benzene,1,4-dichloro-, dichloro benzene

External chemical identifiers:
CID:CID_4685, ChEMBL:CHEMBL190982, ChEBI:CHEBI:28618, ZINC:ZINC000000388507, FDASRS:D149TYB5MK, SureChEMBL:SCHEMBL5191, MolPort-001-770-272

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Chemical structure information

SMILES:
Clc1ccc(cc1)Cl

InChI:
InChI=1S/C6H4Cl2/c7-5-1-2-6(8)4-3-5/h1-4H

InChIKey:
OCJBOOLMMGQPQU-UHFFFAOYSA-N

DeepSMILES:
Clcccccc6))Cl

Functional groups:
cCl

Link to spectral information:
MSBNK-Athens_Univ-AU501206, MSBNK-Athens_Univ-AU501207, MSBNK-Athens_Univ-AU501208, MSBNK-Athens_Univ-AU501209, MSBNK-Athens_Univ-AU501210

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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: -0.893

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Chemical structure download