Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID010386

Phytochemical name: 3-Ethylphenol

Synonymous chemical names:
3-ethylphenol, m-Ethyl phenol

External chemical identifiers:
CID:CID_12101, ChEMBL:CHEMBL58052, ChEBI:CHEBI:34332, ZINC:ZINC000001648289, FDASRS:0G9ZK222JX, SureChEMBL:SCHEMBL51757, MolPort-001-791-375

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Chemical structure information

SMILES:
CCc1cccc(c1)O

InChI:
InChI=1S/C8H10O/c1-2-7-4-3-5-8(9)6-7/h3-6,9H,2H2,1H3

InChIKey:
HMNKTRSOROOSPP-UHFFFAOYSA-N

DeepSMILES:
CCcccccc6)O

Functional groups:
cO

Link to spectral information:
MSBNK-LCSB-LU045151, MSBNK-LCSB-LU045152, MSBNK-LCSB-LU045153, MSBNK-LCSB-LU045154, MSBNK-LCSB-LU045155, MSBNK-LCSB-LU045156

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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: Phenols

ClassyFire Subclass: 1-hydroxy-4-unsubstituted benzenoids

NP-Likeness score: 0.104

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Chemical structure download