Summary

IMPPAT Phytochemical identifier: IMPHY012052

Phytochemical name: Chlorobutanol

Synonymous chemical names:
chlorobutanol

External chemical identifiers:
CID:5977, ChEMBL:CHEMBL1439973, ChEBI:134813, ZINC:ZINC000001482005, FDASRS:HM4YQM8WRC, SureChEMBL:SCHEMBL1040, MolPort-001-784-250

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Chemical structure information

SMILES:
CC(C(Cl)(Cl)Cl)(O)C

InChI:
InChI=1S/C4H7Cl3O/c1-3(2,8)4(5,6)7/h8H,1-2H3

InChIKey:
OSASVXMJTNOKOY-UHFFFAOYSA-N

DeepSMILES:
CCCCl)Cl)Cl))O)C

Functional groups:
CCl, 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: Halogenated hydrocarbons

NP-Likeness score: 0.476

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Chemical structure download