Summary

IMPPAT Phytochemical identifier: IMPHY009945

Phytochemical name: 1,2-Cyclohexanedione

Synonymous chemical names:
1,2-cyclohexanedione, cyclohexanedione,1,2-

External chemical identifiers:
CID:13006, ChEMBL:CHEMBL189727, ChEBI:41674, ZINC:ZINC000100003928, FDASRS:75C1OVW0FJ, SureChEMBL:SCHEMBL33935, MolPort-000-880-854

---

Chemical structure information

SMILES:
O=C1CCCCC1=O

InChI:
InChI=1S/C6H8O2/c7-5-3-1-2-4-6(5)8/h1-4H2

InChIKey:
OILAIQUEIWYQPH-UHFFFAOYSA-N

DeepSMILES:
O=CCCCCC6=O

Functional groups:
CC(=O)C(C)=O

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCCCC1=O

Scaffold Graph/Node level:
OC1CCCCC1O

Scaffold Graph level:
CC1CCCCC1C

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbonyl compounds

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP-Likeness score: 0.038

---

Chemical structure download