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Substance Name: Benzoylecgonine
RN: 519-09-5
UNII: 5353I8I6YS
InChIKey: GVGYEFKIHJTNQZ-RFQIPJPRSA-N

Note

  • Cocaine is benzoyl methyl ecgonine.

Classification Code

  • DEA Schedule II

Molecular Formula

  • C16-H19-N-O4

Molecular Weight

  • 289.3291
 
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Names and Synonyms

Name of Substance

  • Benzoylecgonine

Synonyms

  • Benzoylecgonine
  • EINECS 208-263-5
  • UNII-5353I8I6YS

Systematic Name

  • O-Benzoylecgonine

Superlist Names

  • Benzoylecgonine
  • Cocaine metabolite
  • DEA No. 9180

Registry Numbers

CAS Registry Number

  • 519-09-5

FDA UNII

  • 5353I8I6YS

System Generated Number

  • 0000519095

Structure Descriptors

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

InChIKey

GVGYEFKIHJTNQZ-RFQIPJPRSA-N

Smiles

CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)OC(=O)c3ccccc3)C(=O)O

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 195 deg C   EXP
log P (octanol-water) -1.320 (none)   EST
Atmospheric OH Rate Constant 5.32E-11 cm3/molecule-sec 25 EST

Physical property data is provided to ChemIDplus by SRC, Inc.