Summary

IMPPAT Phytochemical identifier: IMPHY016137

Phytochemical name: 4-Ethyltoluene

Synonymous chemical names:
1-ethyl-4-methylbenzene

External chemical identifiers:
CID:12160, ChEMBL:CHEMBL195384, ZINC:ZINC000001699561, FDASRS:G6JY83VLB5, SureChEMBL:SCHEMBL40574, MolPort-001-788-493

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Chemical structure information

SMILES:
CCc1ccc(cc1)C

InChI:
InChI=1S/C9H12/c1-3-9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3

InChIKey:
JRLPEMVDPFPYPJ-UHFFFAOYSA-N

DeepSMILES:
CCcccccc6))C

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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: Toluenes

NP-Likeness score: -0.969

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Chemical structure download