Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID002090

Phytochemical name: 2-Furoic acid

Synonymous chemical names:
Furoic acid, 2-, 2-furancarboxylic acid, Pyromucic acid, 2-furoic acid, furan-2-carboxylic acid, pyromucic acid

External chemical identifiers:
CID:CID_6919, ChEMBL:CHEMBL1232797, ChEBI:CHEBI:30845, ZINC:ZINC000000158555, FDASRS:P577F6494A, SureChEMBL:SCHEMBL24446, MolPort-000-871-569

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Chemical structure information

SMILES:
OC(=O)c1ccco1

InChI:
InChI=1S/C5H4O3/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7)

InChIKey:
SMNDYUVBFMFKNZ-UHFFFAOYSA-N

DeepSMILES:
OC=O)cccco5

Functional groups:
cC(=O)O, coc

Link to spectral information:
MSBNK-Keio_Univ-KO000769, MSBNK-Keio_Univ-KO000770, MSBNK-Keio_Univ-KO000771, MSBNK-Keio_Univ-KO000772, MSBNK-Keio_Univ-KO000773

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccoc1

Scaffold Graph/Node level:
C1CCOC1

Scaffold Graph level:
C1CCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Furans

ClassyFire Subclass: Furoic acid and derivatives

NP-Likeness score: -0.448

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Chemical structure download