Summary

IMPPAT Phytochemical identifier: IMPHY012137

Phytochemical name: Isosorbide

Synonymous chemical names:
isosorbide

External chemical identifiers:
CID:12597, ChEMBL:CHEMBL1200660, ChEBI:6060, ZINC:ZINC000018284778, FDASRS:WXR179L51S, SureChEMBL:SCHEMBL15495, MolPort-000-812-960

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Chemical structure information

SMILES:
O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O

InChI:
InChI=1S/C6H10O4/c7-3-1-9-6-4(8)2-10-5(3)6/h3-8H,1-2H2/t3-,4+,5-,6-/m1/s1

InChIKey:
KLDXJTOLSGUMSJ-JGWLITMVSA-N

DeepSMILES:
O[C@@H]CO[C@H][C@@H]5OC[C@@H]5O

Functional groups:
CO, COC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CC2OCCC2O1

Scaffold Graph/Node level:
C1CC2OCCC2O1

Scaffold Graph level:
C1CC2CCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Furofurans

ClassyFire Subclass: Isosorbides

NP Classifier Biosynthetic pathway: Carbohydrates

NP Classifier Superclass: Saccharides

NP Classifier Class: Monosaccharides

NP-Likeness score: 1.159

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Chemical structure download