Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID017943

Phytochemical name: Phenol

Synonymous chemical names:
Phenol

External chemical identifiers:
CID:CID_996, ChEMBL:CHEMBL14060, ChEBI:CHEBI:15882, ZINC:ZINC000005133329, FDASRS:339NCG44TV, SureChEMBL:SCHEMBL48, Molport-000-871-946

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Chemical structure information

SMILES:
Oc1ccccc1

InChI:
InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H

InChIKey:
ISWSIDIOOBJBQZ-UHFFFAOYSA-N

DeepSMILES:
Occcccc6

Functional groups:
cO

Link to spectral information:
MSBNK-BGC_Munich-RP022501, MSBNK-BGC_Munich-RP022502, MSBNK-BGC_Munich-RP022503

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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 Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP-Likeness score: 0.417

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Chemical structure download