EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
UNII	3H1ZKG80F7
EPA CompTox	DTXSID00189627

Keyword(s):

Natural Toxins

Molecule Category

Free-form

UNII

3H1ZKG80F7

EPA CompTox

DTXSID00189627


InChI Key	CIUHLXZTZWTVFL-UHFFFAOYSA-N
Smiles	CN1CC2=C(C=CC3=C2OCO3)C2=C1C1=CC3=C(OCO3)C=C1C=C2
InChI	InChI=1S/C20H15NO4/c1-21-8-15-12(4-5-16-20(15)25-10-22-16)13-3-2-11-6-17-18(24-9-23-17)7-14(11)19(13)21/h2-7H,8-10H2,1H3

InChI Key

CIUHLXZTZWTVFL-UHFFFAOYSA-N

Smiles

CN1CC2=C(C=CC3=C2OCO3)C2=C1C1=CC3=C(OCO3)C=C1C=C2

InChI

InChI=1S/C20H15NO4/c1-21-8-15-12(4-5-16-20(15)25-10-22-16)13-3-2-11-6-17-18(24-9-23-17)7-14(11)19(13)21/h2-7H,8-10H2,1H3

Property Name	Value
Molecular Formula	C20H15NO4
Molecular Weight	333.1
AlogP	3.91
Hydrogen Bond Acceptor	5.0
Polar Surface Area	40.16
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C20H15NO4

Molecular Weight

333.1

AlogP

3.91

Hydrogen Bond Acceptor

5.0

Polar Surface Area

40.16

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	3606-45-9
NORMAN SUSDAT
FDA SRS	3H1ZKG80F7
PubChem	124069
ChemSpider	110567.0

Resources

Reference

CAS NUMBER

3606-45-9

NORMAN SUSDAT

FDA SRS

3H1ZKG80F7

PubChem

124069

ChemSpider

110567.0

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

DIHYDROSANGUINARINE

Structure

Physicochemical Descriptors

Cross References