Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID004484

Phytochemical name: Orcinol

Synonymous chemical names:
orcinol

External chemical identifiers:
CID:CID_10436, ChEMBL:CHEMBL110059, ChEBI:CHEBI:16536, ZINC:ZINC000000391826, FDASRS:534PMB3438, SureChEMBL:SCHEMBL68497, MolPort-000-157-502

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Chemical structure information

SMILES:
Cc1cc(O)cc(c1)O

InChI:
InChI=1S/C7H8O2/c1-5-2-6(8)4-7(9)3-5/h2-4,8-9H,1H3

InChIKey:
OIPPWFOQEKKFEE-UHFFFAOYSA-N

DeepSMILES:
CcccO)ccc6)O

Functional groups:
cO

Link to spectral information:
MSBNK-Washington_State_Univ-BML81850, MSBNK-Washington_State_Univ-BML81852, MSBNK-Washington_State_Univ-BML81851, MSBNK-Washington_State_Univ-BML01272, MSBNK-Keio_Univ-KO001551, MSBNK-Keio_Univ-KO001550, MSBNK-Keio_Univ-KO001549, MSBNK-Keio_Univ-KO001548, MSBNK-Keio_Univ-KO001552

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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: Benzenediols

NP-Likeness score: 0.868

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Chemical structure download