cacotheline (Q5016083)

Cacotheline (English)

14 October 2016

chemical formula

C₂₁H₂₁N₃O₇

1 reference

Cacotheline (English)

14 October 2016

canonical SMILES

C1CN2CC3=CCOC(C4C3CC2C15C4NC6=C(C(=O)C(=O)C=C56)[N+](=O)[O-])CC(=O)O

1 reference

Cacotheline (English)

14 October 2016

isomeric SMILES

C1CN2CC3=CCO[C@H]([C@@H]4[C@H]3C[C@H]2[C@@]15[C@H]4NC6=C(C(=O)C(=O)C=C56)[N+](=O)[O-])CC(=O)O

1 reference

Cacotheline (English)

InChI=1S/C21H21N3O7/c25-12-6-11-17(18(19(12)28)24(29)30)22-20-16-10-5-14-21(11,20)2-3-23(14)8-9(10)1-4-31-13(16)7-15(26)27/h1,6,10,13-14,16,20,22H,2-5,7-8H2,(H,26,27)/t10-,13-,14-,16-,20-,21+/m0/s1

14 October 2016

Identifiers

InChI

1 reference

Cacotheline (English)

14 October 2016

1 reference

Global Substance Registration System

Cacotheline (English)

14 October 2016

2 references

UNII

BAO9DAZ037

cacotheline (English)

14 October 2016

https://commonchemistry.cas.org/detail?cas_rn=561-20-6

9 April 2021

1 reference

2,3-dihydro-4-nitro-2,3-dioxo-9,10-secostrychnidin-10-oic acid (English)

14 October 2016

2 references

Cacotheline (English)

matched by identifier from

14 October 2016

matched by identifier from

1 reference

1 reference

DSSTOX compound identifier

0 references

0 references

209-215-6

1 reference

stated in

Global Substance Registration System

UNII

BAO9DAZ037

cacotheline (English)

ECHA Substance Infocard ID

14 October 2016

100.008.378

1 reference

stated in

ECHA Substance Infocard database

ECHA Substance Infocard ID

100.008.378

27 December 2018

AICS Chemical ID (BEING DELETED)

Cacotheline (English)

quotation

CAS no.: 561-20-6 (English)

0 references

2 references

Global Substance Registration System

UNII

BAO9DAZ037

cacotheline (English)

matched by identifier from

14 October 2016