Summary

IMPPAT Phytochemical identifier: IMPHY016136

Phytochemical name: 3-Ethyltoluene

Synonymous chemical names:
1-ethyl-3-methylbenzene

External chemical identifiers:
CID:12100, ChEMBL:CHEMBL31274, ChEBI:77512, ZINC:ZINC000001699560, FDASRS:737PTD7O7E, SureChEMBL:SCHEMBL102633, MolPort-003-925-442

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Chemical structure information

SMILES:
CCc1cccc(c1)C

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

InChIKey:
ZLCSFXXPPANWQY-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: -1.127

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Chemical structure download