cocaethylene (Q4586731)

PubChem

canonical SMILES

CCOC(=O)C1C2CCC(N2C)CC1OC(=O)C3=CC=CC=C3

1 reference

14 December 2018

Cocaethylene (English)

isomeric SMILES

CCOC(=O)[C@@H]1[C@H]2CC[C@H](N2C)C[C@@H]1OC(=O)C3=CC=CC=C3

1 reference

14 December 2018

Cocaethylene (English)

dopamine reuptake inhibitor

subject has role

1 reference

Medical Subject Headings

MeSH descriptor ID

C066444

InChI=1S/C18H23NO4/c1-3-22-18(21)16-14-10-9-13(19(14)2)11-15(16)23-17(20)12-7-5-4-6-8-12/h4-8,13-16H,3,9-11H2,1-2H3/t13-,14+,15-,16+/m0/s1

15 March 2018

Identifiers

InChI

1 reference

14 December 2018

Cocaethylene (English)

1 reference

14 December 2018

Cocaethylene (English)

1 reference

https://commonchemistry.cas.org/detail?cas_rn=529-38-4

10 April 2021

ChemSpider ID

559082

1 reference

imported from Wikimedia project

2 references

14 December 2018

Cocaethylene (English)

ChEBI ID

174315

mapping relation type

exact match

2 references

ChEBI release 2022-06-13

International Chemical Identifier

InChI

InChI=1S/C18H23NO4/c1-3-22-18(21)16-14-10-9-13(19(14)2)11-15(16)23-17(20)12-7-5-4-6-8-12/h4-8,13-16H,3,9-11H2,1-2H3/t13-,14+,15-,16+/m0/s1

SureChEMBL ID

SCHEMBL25282

2 references

based on heuristic

inferred from InChIKey

1 reference

MassBank accession ID

MSBNK-Waters-WA000665

0 references

MSBNK-Waters-WA000666

0 references

MSBNK-Waters-WA000667

0 references

MSBNK-Waters-WA000668

0 references

MSBNK-Waters-WA000669

0 references

MSBNK-Waters-WA000670

0 references

DSSTox substance ID

DTXSID20873213

1 reference

DSSTOX compound identifier

0 references

1 reference

ECHA Substance Infocard database

ECHA Substance Infocard ID

100.164.816

ECHA Substance Infocard ID

27 December 2018

title

Cocaethylene (English)

quotation

CAS no.: 529-38-4 (English)

100.164.816

1 reference

ECHA Substance Infocard database

ECHA Substance Infocard ID

100.164.816

27 December 2018

title

Cocaethylene (English)

quotation

CAS no.: 529-38-4 (English)

MeSH descriptor ID

C066444

1 reference

Medical Subject Headings

14 March 2018

1 reference

inferred by common MeSH mappings on source and on Wikidata

0 references

1 reference

28 October 2013

Microsoft Academic ID

0 references

1 reference

UMLS 2023