Summary

IMPPAT Phytochemical identifier: IMPHY017667

Phytochemical name: 2-Bromobutane

Synonymous chemical names:
butane,2-bromo

External chemical identifiers:
CID:6554, ChEMBL:CHEMBL156276, FDASRS:SSI829JO4W, SureChEMBL:SCHEMBL27724, MolPort-001-768-736

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Chemical structure information

SMILES:
CCC(Br)C

InChI:
InChI=1S/C4H9Br/c1-3-4(2)5/h4H,3H2,1-2H3

InChIKey:
UPSXAPQYNGXVBF-UHFFFAOYSA-N

DeepSMILES:
CCCBr)C

Functional groups:
CBr

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organohalogen compounds

ClassyFire Class: Organobromides

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty acyls

NP Classifier Class: Halogenated hydrocarbons, Hydrocarbons

NP-Likeness score: 0.082

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Chemical structure download