Summary

IMPPAT Phytochemical identifier: IMPHY006955

Phytochemical name: 1,3-Butanediol

Synonymous chemical names:
1,3-butanediol

External chemical identifiers:
CID:7896, ChEMBL:CHEMBL3186475, ChEBI:52683, FDASRS:3XUS85K0RA, SureChEMBL:SCHEMBL8176, MolPort-003-927-418

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Chemical structure information

SMILES:
OCCC(O)C

InChI:
InChI=1S/C4H10O2/c1-4(6)2-3-5/h4-6H,2-3H2,1H3

InChIKey:
PUPZLCDOIYMWBV-UHFFFAOYSA-N

DeepSMILES:
OCCCO)C

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: 1.644

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Chemical structure download