scopolamine N-oxide (Q27236798)

CHEMBL1740879 (English)

13 October 2016

chemical formula

C₁₇H₂₁NO₅

1 reference

based on heuristic

inferred from SMILES

canonical SMILES

C[N+]1(C2CC(CC1C3C2O3)OC(=O)C(CO)C4=CC=CC=C4)[O-]

1 reference

scopolamine N-oxide (English)

13 October 2016

isomeric SMILES

C[N+]1([C@@H]2C[C@H](C[C@H]1[C@H]3[C@@H]2O3)OC(=O)[C@H](CO)C4=CC=CC=C4)[O-]

1 reference

scopolamine N-oxide (English)

InChI=1S/C17H21NO5/c1-18(21)13-7-11(8-14(18)16-15(13)23-16)22-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11-,12-,13-,14+,15-,16+,18?/m1/s1

13 October 2016

Identifiers

InChI

1 reference

scopolamine N-oxide (English)

GSYQNAMOFFWAPF-PPOBMCMBSA-N

13 October 2016

InChIKey

1 reference

scopolamine N-oxide (English)

13 October 2016

1 reference

scopolamine N-oxide (English)

13 October 2016

1 reference

(1R,2R,4S,5S,7s)-9-Methyl-9-oxido-3-oxa-9-azatricyclo[3.3.1.0~2,4~]non-7-yl (2S)-3-hydroxy-2-phenylpropanoate (English)

13 October 2016

1 reference

Mapping file of InChIStrings, InChIKeys and DTXSIDs for the EPA CompTox Dashboard

CHEMBL1740879 (English)

13 October 2016

2 references

matched by identifier from

InChIKey

GSYQNAMOFFWAPF-PPOBMCMBSA-N

DSSTOX compound identifier

DTXCID3026930

0 references

EC number

202-606-2

1 reference

scopolamine N-oxide (English)

ECHA Substance Infocard ID

13 October 2016

100.002.370

1 reference

ECHA Substance Infocard database

ECHA Substance Infocard ID

100.002.370

27 December 2018

Hyoscine N-oxide (English)

quotation

CAS no.: 97-75-6 (English)

2 references

scopolamine N-oxide (English)