EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
UNII	XQ9RQW6TBJ
EPA CompTox	DTXSID10171235

Keyword(s):

Natural Toxins

Molecule Category

Free-form

UNII

XQ9RQW6TBJ

EPA CompTox

DTXSID10171235


InChI Key	RNSBFHHWMMKJAM-UHFFFAOYSA-N
Smiles	COC1=C2C(C=[N+](C)C3=C2C=CC2=CC4=C(OCO4)C=C32)=C2OCOC2=C1
InChI	InChI=1S/C21H16NO5/c1-22-8-14-19(17(23-2)7-18-21(14)27-10-26-18)12-4-3-11-5-15-16(25-9-24-15)6-13(11)20(12)22/h3-8H,9-10H2,1-2H3/q+1

InChI Key

RNSBFHHWMMKJAM-UHFFFAOYSA-N

Smiles

COC1=C2C(C=[N+](C)C3=C2C=CC2=CC4=C(OCO4)C=C32)=C2OCOC2=C1

InChI

InChI=1S/C21H16NO5/c1-22-8-14-19(17(23-2)7-18-21(14)27-10-26-18)12-4-3-11-5-15-16(25-9-24-15)6-13(11)20(12)22/h3-8H,9-10H2,1-2H3/q+1

Property Name	Value
Molecular Formula	C21H16NO5
Molecular Weight	362.1
AlogP	3.44
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	1.0
Polar Surface Area	50.03
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C21H16NO5

Molecular Weight

362.1

AlogP

3.44

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

1.0

Polar Surface Area

50.03

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	18203-11-7
NORMAN SUSDAT
FDA SRS	XQ9RQW6TBJ
PubChem	161243
ChemSpider	141643.0

Resources

Reference

CAS NUMBER

18203-11-7

NORMAN SUSDAT

FDA SRS

XQ9RQW6TBJ

PubChem

161243

ChemSpider

141643.0

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

CHELIRUBINE

Structure

Physicochemical Descriptors

Cross References