Summary

IMPPAT Phytochemical identifier: IMPHY016947

Phytochemical name: 3,4-Hexanediol

Synonymous chemical names:
3,4-hexanediol

External chemical identifiers:
CID:102504, SureChEMBL:SCHEMBL106122

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Chemical structure information

SMILES:
CCC(C(CC)O)O

InChI:
InChI=1S/C6H14O2/c1-3-5(7)6(8)4-2/h5-8H,3-4H2,1-2H3

InChIKey:
POFSNPPXJUQANW-UHFFFAOYSA-N

DeepSMILES:
CCCCCC))O))O

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: 0.982

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Chemical structure download