cocaine hydrochloride (CHEBI:613010)

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ChEBI Name	cocaine hydrochloride

ChEBI ID	CHEBI:613010

Definition	The hydrochloride salt of cocaine. It is a local anesthetic and vasoconstrictor and is clinically used for that purpose, particularly in the eye, ear, nose, and throat. It also has powerful central nervous system effects similar to the amphetamines and is a drug of abuse.

Stars	This entity has been manually annotated by the ChEBI Team.

Supplier Information

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Formulae

C17H21NO4.HCl
C17H22ClNO4

Net Charge

Average Mass

339.81400

Monoisotopic Mass

339.12374

InChI

InChI=1S/C17H21NO4.ClH/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11;/h3-7,12-15H,8-10H2,1-2H3;1H/t12-,13+,14-,15+;/m0./s1

InChIKey

PIQVDUKEQYOJNR-VZXSFKIWSA-N

SMILES

[Cl-].[H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)c1ccccc1)C(=O)OC)[NH+]2C

Roles Classification
Application(s):	local anaesthetic Any member of a group of drugs that reversibly inhibit the propagation of signals along nerves. Wide variations in potency, stability, toxicity, water-solubility and duration of action determine the route used for administration, e.g. topical, intravenous, epidural or spinal block. central nervous system stimulant Any drug that enhances the activity of the central nervous system.

ChEBI Ontology
Outgoing	cocaine hydrochloride (CHEBI:613010) has part cocaine(1+) (CHEBI:60056) cocaine hydrochloride (CHEBI:613010) has role central nervous system stimulant (CHEBI:35337) cocaine hydrochloride (CHEBI:613010) has role local anaesthetic (CHEBI:36333) cocaine hydrochloride (CHEBI:613010) is a hydrochloride (CHEBI:36807)

IUPAC Name

(1R,2R,3S,5S)-3-(benzoyloxy)-2-(methoxycarbonyl)-8-methyl-8-azoniabicyclo[3.2.1]octane chloride

Last Modified

13 August 2010