EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
EPA CompTox	DTXSID60999249

Keyword(s):

Natural Toxins

Molecule Category

Free-form

EPA CompTox

DTXSID60999249


InChI Key	YXQGLAPCZDYVLL-UHFFFAOYSA-N
Smiles	CC1(CO1)C2CC3=C4C(=C(C=C3O2)O)C(=O)C5=CC=CC=C5N4C
InChI	InChI=1S/C19H17NO4/c1-19(9-23-19)15-7-11-14(24-15)8-13(21)16-17(11)20(2)12-6-4-3-5-10(12)18(16)22/h3-6,8,15,21H,7,9H2,1-2H3

InChI Key

YXQGLAPCZDYVLL-UHFFFAOYSA-N

Smiles

CC1(CO1)C2CC3=C4C(=C(C=C3O2)O)C(=O)C5=CC=CC=C5N4C

InChI

InChI=1S/C19H17NO4/c1-19(9-23-19)15-7-11-14(24-15)8-13(21)16-17(11)20(2)12-6-4-3-5-10(12)18(16)22/h3-6,8,15,21H,7,9H2,1-2H3

Property Name	Value
Molecular Formula	C19H17NO4
Molecular Weight	323.12
AlogP	2.49
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	63.99
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C19H17NO4

Molecular Weight

323.12

AlogP

2.49

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

63.99

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	77996-03-3
NORMAN SUSDAT
PubChem	5281850
ChemSpider	4445146.0

Resources

Reference

CAS NUMBER

77996-03-3

NORMAN SUSDAT

PubChem

5281850

ChemSpider

4445146.0

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

5-HYDROXY-11-METHYL-2-(2-METHYLOXIRAN-2-YL)-1,11-DIHYDROFURO[2,3-C]ACRIDIN-6(2H)-ONE

Structure

Physicochemical Descriptors

Cross References