Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID003025

Phytochemical name: Cyclohexane

Synonymous chemical names:
Cyclohexane, cyclohohexene

External chemical identifiers:
CID:CID_8078, ChEMBL:CHEMBL15980, ChEBI:CHEBI:29005, ZINC:ZINC000001532203, FDASRS:48K5MKG32S, SureChEMBL:SCHEMBL476, MolPort-001-785-799

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Chemical structure information

SMILES:
C1CCCCC1

InChI:
InChI=1S/C6H12/c1-2-4-6-5-3-1/h1-6H2

InChIKey:
XDTMQSROBMDMFD-UHFFFAOYSA-N

DeepSMILES:
CCCCCC6

Link to spectral information:
MSBNK-MSSJ-MSJ00086

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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: Hydrocarbons

ClassyFire Class: Saturated hydrocarbons

ClassyFire Subclass: Cycloalkanes

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty esters

NP Classifier Class: Lactones

NP-Likeness score: -0.039

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Chemical structure download