EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
EPA CompTox	DTXSID50331795

Keyword(s):

Natural Toxins

Molecule Category

Free-form

EPA CompTox

DTXSID50331795


InChI Key	PKAFVNJHLLUZFP-CYBMUJFWSA-N
Smiles	O[C@@H]1CC2=CC3=C(OCO3)C=C2C2=NC=C3C4=C(OCO4)C=CC3=C12
InChI	InChI=1S/C19H13NO5/c21-13-3-9-4-15-16(24-7-23-15)5-11(9)18-17(13)10-1-2-14-19(25-8-22-14)12(10)6-20-18/h1-2,4-6,13,21H,3,7-8H2/t13-/m1/s1

InChI Key

PKAFVNJHLLUZFP-CYBMUJFWSA-N

Smiles

O[C@@H]1CC2=CC3=C(OCO3)C=C2C2=NC=C3C4=C(OCO4)C=CC3=C12

InChI

InChI=1S/C19H13NO5/c21-13-3-9-4-15-16(24-7-23-15)5-11(9)18-17(13)10-1-2-14-19(25-8-22-14)12(10)6-20-18/h1-2,4-6,13,21H,3,7-8H2/t13-/m1/s1

Property Name	Value
Molecular Formula	C19H13NO5
Molecular Weight	335.08
AlogP	2.95
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	1.0
Polar Surface Area	70.04
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C19H13NO5

Molecular Weight

335.08

AlogP

2.95

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

1.0

Polar Surface Area

70.04

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	69735-28-0
NORMAN SUSDAT
PubChem	442317
ChemSpider	390775.0

Resources

Reference

CAS NUMBER

69735-28-0

NORMAN SUSDAT

PubChem

442317

ChemSpider

390775.0

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

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Structure

Physicochemical Descriptors

Cross References