EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
EPA CompTox	DTXSID00184339

Keyword(s):

Natural Toxins

Molecule Category

Free-form

EPA CompTox

DTXSID00184339


InChI Key	YESPQCLKTIRGLU-UHFFFAOYSA-N
Smiles	CC1=C2C=CC3=C(OCO3)C2=C[N+]2=C1C1=CC3=C(OCO3)C=C1CC2
InChI	InChI=1S/C20H16NO4/c1-11-13-2-3-16-20(25-10-22-16)15(13)8-21-5-4-12-6-17-18(24-9-23-17)7-14(12)19(11)21/h2-3,6-8H,4-5,9-10H2,1H3/q+1

InChI Key

YESPQCLKTIRGLU-UHFFFAOYSA-N

Smiles

CC1=C2C=CC3=C(OCO3)C2=C[N+]2=C1C1=CC3=C(OCO3)C=C1CC2

InChI

InChI=1S/C20H16NO4/c1-11-13-2-3-16-20(25-10-22-16)15(13)8-21-5-4-12-6-17-18(24-9-23-17)7-14(12)19(11)21/h2-3,6-8H,4-5,9-10H2,1H3/q+1

Property Name	Value
Molecular Formula	C20H16NO4
Molecular Weight	334.11
AlogP	3.12
Hydrogen Bond Acceptor	4.0
Polar Surface Area	40.8
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C20H16NO4

Molecular Weight

334.11

AlogP

3.12

Hydrogen Bond Acceptor

4.0

Polar Surface Area

40.8

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	30243-28-8
NORMAN SUSDAT
PubChem	147329
ChemSpider	129910.0

Resources

Reference

CAS NUMBER

30243-28-8

NORMAN SUSDAT

PubChem

147329

ChemSpider

129910.0

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

BIS(1,3)BENZODIOXOLO(5,6-A:4',5'-G)QUINOLIZINIUM, 6,7-DIHYDRO-13-METHYL-

Structure

Physicochemical Descriptors

Cross References