Benzoylecgonine

Benzoylecgonine

Names
IUPAC name 3β-(Benzoyloxy)tropane-2β-carboxylic acid
Systematic IUPAC name (1R,2R,3S,5S)-3-(Benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid
Identifiers
CAS Number	519-09-5 Y
3D model (JSmol)	Interactive image
Beilstein Reference	89637
ChEBI	CHEBI:41001 Y
ChemSpider	395095 Y
DrugBank	DB01515 Y
ECHA InfoCard	100.007.513
EC Number	208-263-5
KEGG	C10847 Y
PubChem CID	448223
UNII	5353I8I6YS Y
CompTox Dashboard (EPA)	DTXSID7046758
InChI InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)/t11-,12+,13-,14+/m0/s1 Y Key: GVGYEFKIHJTNQZ-RFQIPJPRSA-N Y InChI=1/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)/t11-,12+,13-,14+/m0/s1 Key: GVGYEFKIHJTNQZ-RFQIPJPRBD
SMILES CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)OC(=O)c3ccccc3)C(=O)O
Properties
Chemical formula	C16H19NO4
Molar mass	289.331 g·mol−1
Hazards
GHS labelling:
Pictograms
Signal word	Danger
Hazard statements	H301
Precautionary statements	P264, P270, P301+P310, P321, P330, P405, P501
Except where otherwise noted, data are given for materials in their standard state (at 25 °C [77 °F], 100 kPa). Y verify (what is YN ?) Infobox references

Benzoylecgonine is the main metabolite of cocaine, formed by the liver and excreted in the urine. It is the compound tested for in most cocaine urine drug screens and in wastewater screenings for cocaine use.