Summary

IMPPAT Phytochemical identifier: IMPHY012040

Phytochemical name: Guaifenesin

Synonymous chemical names:
guaifenesin

External chemical identifiers:
CID:3516, ChEMBL:CHEMBL980, ChEBI:5551, FDASRS:495W7451VQ, SureChEMBL:SCHEMBL4321, MolPort-001-759-987

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Chemical structure information

SMILES:
OCC(COc1ccccc1OC)O

InChI:
InChI=1S/C10H14O4/c1-13-9-4-2-3-5-10(9)14-7-8(12)6-11/h2-5,8,11-12H,6-7H2,1H3

InChIKey:
HSRJKNPTNIJEKV-UHFFFAOYSA-N

DeepSMILES:
OCCCOcccccc6OC))))))))))O

Functional groups:
CO, cOC

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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: Phenol ethers

ClassyFire Subclass: Anisoles

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP-Likeness score: 0.261

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Chemical structure download