Summary

IMPPAT Phytochemical identifier: IMPHY000376

Phytochemical name: 1,3-Propanediol

Synonymous chemical names:
propane-1,3-diol

External chemical identifiers:
CID:10442, ChEMBL:CHEMBL379652, ChEBI:16109, ZINC:ZINC000001529437, FDASRS:5965N8W85T, SureChEMBL:SCHEMBL15135, MolPort-000-872-090

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Chemical structure information

SMILES:
OCCCO

InChI:
InChI=1S/C3H8O2/c4-2-1-3-5/h4-5H,1-3H2

InChIKey:
YPFDHNVEDLHUCE-UHFFFAOYSA-N

DeepSMILES:
OCCCO

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: 0.777

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Chemical structure download