Summary

IMPPAT Phytochemical identifier: IMPHY007721

Phytochemical name: 1,4-Butanediol

Synonymous chemical names:
1,4-butanediol, butane-1,4-diol

External chemical identifiers:
CID:8064, ChEMBL:CHEMBL171623, ChEBI:41189, ZINC:ZINC000001599375, FDASRS:7XOO2LE6G3, SureChEMBL:SCHEMBL15086

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Chemical structure information

SMILES:
OCCCCO

InChI:
InChI=1S/C4H10O2/c5-3-1-2-4-6/h5-6H,1-4H2

InChIKey:
WERYXYBDKMZEQL-UHFFFAOYSA-N

DeepSMILES:
OCCCCO

Functional groups:
CO

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Alcohols and polyols

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty acyls

NP Classifier Class: Fatty alcohols

NP-Likeness score: 0.855

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Chemical structure download