Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID000334

Phytochemical name: Catechol

Synonymous chemical names:
catechol, Catechol, (+)-catechol, (+)-pyrocatechol, catechol(pyrocatechin), (+)catechol, pyrocatechol

External chemical identifiers:
CID:CID_289, ChEMBL:CHEMBL280998, ChEBI:CHEBI:18135, ZINC:ZINC000013512214, FDASRS:LF3AJ089DQ, SureChEMBL:SCHEMBL18351, MolPort-000-871-939

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Chemical structure information

SMILES:
Oc1ccccc1O

InChI:
InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H

InChIKey:
YCIMNLLNPGFGHC-UHFFFAOYSA-N

DeepSMILES:
Occcccc6O

Functional groups:
cO

Link to spectral information:
MSBNK-RIKEN_ReSpect-PS039402, MSBNK-RIKEN_ReSpect-PS039401, MSBNK-RIKEN-PR100635, MSBNK-Fac_Eng_Univ_Tokyo-JP003646, MSBNK-BGC_Munich-RP012013, MSBNK-RIKEN-PR100636, MSBNK-BGC_Munich-RP012011, MSBNK-BGC_Munich-RP012003, MSBNK-BGC_Munich-RP012002, MSBNK-BGC_Munich-RP012001, MSBNK-BGC_Munich-RP012012

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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 Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP-Likeness score: 0.521

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Chemical structure download