Summary

IMPPAT Phytochemical identifier: IMPHY017042

Phytochemical name: Cycloheptanol, 2-chloro-, trans-

Synonymous chemical names:
2-chlorocycloheptanol

External chemical identifiers:
CID:12932773, ZINC:ZINC000039343042

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Chemical structure information

SMILES:
O[C@H]1CCCCC[C@@H]1Cl

InChI:
InChI=1S/C7H13ClO/c8-6-4-2-1-3-5-7(6)9/h6-7,9H,1-5H2/t6-,7-/m0/s1

InChIKey:
ZVHKXELYDFJYOO-BQBZGAKWSA-N

DeepSMILES:
O[C@H]CCCCC[C@@H]7Cl

Functional groups:
CCl, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCCCCC1

Scaffold Graph/Node level:
C1CCCCCC1

Scaffold Graph level:
C1CCCCCC1

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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-Likeness score: 0.91

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Chemical structure download