Summary

IMPPAT Phytochemical identifier: IMPHY009980

Phytochemical name: Ethylbenzene

Synonymous chemical names:
ethyl benzene, ethylbenzene

External chemical identifiers:
CID:7500, ChEMBL:CHEMBL371561, ChEBI:16101, ZINC:ZINC000000968270, FDASRS:L5I45M5G0O, SureChEMBL:SCHEMBL29, MolPort-016-899-218

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Chemical structure information

SMILES:
CCc1ccccc1

InChI:
InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3

InChIKey:
YNQLUTRBYVCPMQ-UHFFFAOYSA-N

DeepSMILES:
CCcccccc6

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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

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP-Likeness score: -0.773

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Chemical structure download